diff --git a/.dvc/config b/.dvc/config index 101b0ed..0c7e91f 100644 --- a/.dvc/config +++ b/.dvc/config @@ -1,8 +1,7 @@ [core] remote = origin ['remote "origin"'] - url = s3://dvc/IPS-DMSO - endpointurl = https://minio.pythonf.net - access_key_id = DMSOgzb6NSeJZRIb - secret_access_key = qSZqFqYtR98hs1nS8avAZZ9xDHrNWD3z - + url = s3://public/paper/dmso2023/ + endpointurl = https://minio.icp.uni-stuttgart.de + access_key_id = public_eip8waishae6ies + secret_access_key = OoCiedah9aw9Pui8mie7phahlatie7oi diff --git a/dvc.lock b/dvc.lock index 06db04a..8f034be 100644 --- a/dvc.lock +++ b/dvc.lock @@ -14827,3 +14827,11751 @@ stages: hash: md5 md5: 7da817d297e880114c30f1f293db1cd1 size: 48 + locality_C_ASEMD_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_C_ASEMD_checker_list_0 + --meta-only + params: + params.yaml: + locality_C_ASEMD_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_C_ASEMD.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_C_ASEMD_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_checker_list_0/node-meta.json + hash: md5 + md5: 575c3c441cc803c94075766ddf992fee + size: 48 + locality_C_ASEMD_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_C_ASEMD_constraint_list_0 + --meta-only + params: + params.yaml: + locality_C_ASEMD_constraint_list_0: + atom_id: 0 + atom_type: C + radius: 2 + zntrack.json: + locality_C_ASEMD.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_C_ASEMD_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_constraint_list_0/node-meta.json + hash: md5 + md5: 2c3ce198d43db04d532989ac31d25c3b + size: 48 + locality_C_ASEMD_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_C_ASEMD_thermostat + --meta-only + params: + params.yaml: + locality_C_ASEMD_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_C_ASEMD.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_C_ASEMD_thermostat + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_thermostat/node-meta.json + hash: md5 + md5: 6bb15e6628c927f1fb2a983a49dbdd8f + size: 48 + locality_C_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/C/locality_C_ASEMD_checker_list_0/node-meta.json + hash: md5 + md5: 575c3c441cc803c94075766ddf992fee + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_constraint_list_0/node-meta.json + hash: md5 + md5: 2c3ce198d43db04d532989ac31d25c3b + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_thermostat/node-meta.json + hash: md5 + md5: 6bb15e6628c927f1fb2a983a49dbdd8f + size: 48 + params: + params.yaml: + locality_C_ASEMD: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/C/ASEMD/metrics_dict.csv + hash: md5 + md5: cc6bed2d2d0e6086aba1c662b75913a6 + size: 6108 + - path: nodes/locality/C/ASEMD/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD/node-meta.json + hash: md5 + md5: 63785201b93a13aec5bbee737f423e89 + size: 48 + - path: nodes/locality/C/ASEMD/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD/trajectory.h5 + hash: md5 + md5: 107074e0a23bc468ffd84e0542016d0a + size: 4039136 + - path: nodes/locality/C/ASEMD/velocities_cache.json + hash: md5 + md5: 8e5accc0f6aba96ebf60760a93346e1a + size: 12382 + locality_C_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_C_ConfigurationSelection_1 + deps: + - path: nodes/locality/C/ASEMD/metrics_dict.csv + hash: md5 + md5: cc6bed2d2d0e6086aba1c662b75913a6 + size: 6108 + - path: nodes/locality/C/ASEMD/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD/node-meta.json + hash: md5 + md5: 63785201b93a13aec5bbee737f423e89 + size: 48 + - path: nodes/locality/C/ASEMD/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD/trajectory.h5 + hash: md5 + md5: 107074e0a23bc468ffd84e0542016d0a + size: 4039136 + - path: nodes/locality/C/ASEMD/velocities_cache.json + hash: md5 + md5: 8e5accc0f6aba96ebf60760a93346e1a + size: 12382 + params: + params.yaml: + locality_C_ConfigurationSelection_1: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/C/ConfigurationSelection_1/node-meta.json + hash: md5 + md5: af6859a70c3d840588aaca9e20dc8c2b + size: 48 + - path: nodes/locality/C/ConfigurationSelection_1/selected_configurations.json + hash: md5 + md5: bb3ecce05d843e82988cb41d5b639429 + size: 107 + locality_C_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_1 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/C/ConfigurationSelection_1/node-meta.json + hash: md5 + md5: af6859a70c3d840588aaca9e20dc8c2b + size: 48 + - path: nodes/locality/C/ConfigurationSelection_1/selected_configurations.json + hash: md5 + md5: bb3ecce05d843e82988cb41d5b639429 + size: 107 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/C/CP2KSinglePoint_1/atoms.h5 + hash: md5 + md5: f6eef6237113f7ba3366afc4fb9e1ead + size: 259248 + - path: nodes/locality/C/CP2KSinglePoint_1/cp2k + hash: md5 + md5: 8592a13fef08ce3f4f90d851d8ea486b.dir + size: 21990628 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint_1/node-meta.json + hash: md5 + md5: f0dfd8a6a81ae79df6f96f121287dbb4 + size: 48 + locality_C_ASEMD_1_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_C_ASEMD_1_checker_list_0 + --meta-only + params: + params.yaml: + locality_C_ASEMD_1_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_C_ASEMD_1.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_C_ASEMD_1_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_1_checker_list_0/node-meta.json + hash: md5 + md5: 6dd6f51894b309b778dc12631faa49b2 + size: 48 + locality_C_ASEMD_1_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_C_ASEMD_1_constraint_list_0 + --meta-only + params: + params.yaml: + locality_C_ASEMD_1_constraint_list_0: + atom_id: 0 + atom_type: C + radius: 3 + zntrack.json: + locality_C_ASEMD_1.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_C_ASEMD_1_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_1_constraint_list_0/node-meta.json + hash: md5 + md5: e9460008b518f530b9fcdf1b1b2b2c2b + size: 48 + locality_C_ASEMD_1_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_C_ASEMD_1_thermostat + --meta-only + params: + params.yaml: + locality_C_ASEMD_1_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_C_ASEMD_1.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_C_ASEMD_1_thermostat + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_1_thermostat/node-meta.json + hash: md5 + md5: 19bc8f10fa1a0ecb12128a9825044c24 + size: 48 + locality_C_ASEMD_1: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_1 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/C/locality_C_ASEMD_1_checker_list_0/node-meta.json + hash: md5 + md5: 6dd6f51894b309b778dc12631faa49b2 + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_1_constraint_list_0/node-meta.json + hash: md5 + md5: e9460008b518f530b9fcdf1b1b2b2c2b + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_1_thermostat/node-meta.json + hash: md5 + md5: 19bc8f10fa1a0ecb12128a9825044c24 + size: 48 + params: + params.yaml: + locality_C_ASEMD_1: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/C/ASEMD_1/metrics_dict.csv + hash: md5 + md5: 0b9cf9cbdad9000c58d689661d137e19 + size: 6125 + - path: nodes/locality/C/ASEMD_1/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD_1/node-meta.json + hash: md5 + md5: 21f044c33decda5e720c2474184b19f6 + size: 48 + - path: nodes/locality/C/ASEMD_1/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD_1/trajectory.h5 + hash: md5 + md5: 49a2da579088c56b4fe2b381b49f6496 + size: 4039136 + - path: nodes/locality/C/ASEMD_1/velocities_cache.json + hash: md5 + md5: 9d7ae4a2410813d44df765ea002aba31 + size: 12382 + locality_C_ConfigurationSelection_2: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_C_ConfigurationSelection_2 + deps: + - path: nodes/locality/C/ASEMD_1/metrics_dict.csv + hash: md5 + md5: 0b9cf9cbdad9000c58d689661d137e19 + size: 6125 + - path: nodes/locality/C/ASEMD_1/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD_1/node-meta.json + hash: md5 + md5: 21f044c33decda5e720c2474184b19f6 + size: 48 + - path: nodes/locality/C/ASEMD_1/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD_1/trajectory.h5 + hash: md5 + md5: 49a2da579088c56b4fe2b381b49f6496 + size: 4039136 + - path: nodes/locality/C/ASEMD_1/velocities_cache.json + hash: md5 + md5: 9d7ae4a2410813d44df765ea002aba31 + size: 12382 + params: + params.yaml: + locality_C_ConfigurationSelection_2: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/C/ConfigurationSelection_2/node-meta.json + hash: md5 + md5: ff82457f070cac8337e23cf2710e9634 + size: 48 + - path: nodes/locality/C/ConfigurationSelection_2/selected_configurations.json + hash: md5 + md5: 52a8767af3cea35779b46ad92dad192b + size: 109 + locality_C_ASEMD_2_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_C_ASEMD_2_checker_list_0 + --meta-only + params: + params.yaml: + locality_C_ASEMD_2_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_C_ASEMD_2.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_C_ASEMD_2_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_2_checker_list_0/node-meta.json + hash: md5 + md5: dffec7317f1ca56809d03d4c293fb9e2 + size: 48 + locality_C_ASEMD_2_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_C_ASEMD_2_constraint_list_0 + --meta-only + params: + params.yaml: + locality_C_ASEMD_2_constraint_list_0: + atom_id: 0 + atom_type: C + radius: 4 + zntrack.json: + locality_C_ASEMD_2.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_C_ASEMD_2_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_2_constraint_list_0/node-meta.json + hash: md5 + md5: 346860cc9de57b52ac9de28017496886 + size: 48 + locality_C_ASEMD_2_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_C_ASEMD_2_thermostat + --meta-only + params: + params.yaml: + locality_C_ASEMD_2_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_C_ASEMD_2.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_C_ASEMD_2_thermostat + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_2_thermostat/node-meta.json + hash: md5 + md5: 0ae5206c6a4aa4890c8c934831dc7192 + size: 48 + locality_C_ASEMD_2: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_2 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/C/locality_C_ASEMD_2_checker_list_0/node-meta.json + hash: md5 + md5: dffec7317f1ca56809d03d4c293fb9e2 + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_2_constraint_list_0/node-meta.json + hash: md5 + md5: 346860cc9de57b52ac9de28017496886 + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_2_thermostat/node-meta.json + hash: md5 + md5: 0ae5206c6a4aa4890c8c934831dc7192 + size: 48 + params: + params.yaml: + locality_C_ASEMD_2: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/C/ASEMD_2/metrics_dict.csv + hash: md5 + md5: f109e9ae6a317ae22f150747de07bc38 + size: 6104 + - path: nodes/locality/C/ASEMD_2/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD_2/node-meta.json + hash: md5 + md5: c0afc9edfab9913491a3c8fb803801e3 + size: 48 + - path: nodes/locality/C/ASEMD_2/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD_2/trajectory.h5 + hash: md5 + md5: 9496e370119763c67ae60b1265d11019 + size: 4039136 + - path: nodes/locality/C/ASEMD_2/velocities_cache.json + hash: md5 + md5: 8871fe8168bdddfb4c3caab285946d5b + size: 12382 + locality_C_ASEMD_3_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_C_ASEMD_3_checker_list_0 + --meta-only + params: + params.yaml: + locality_C_ASEMD_3_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_C_ASEMD_3.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_C_ASEMD_3_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_3_checker_list_0/node-meta.json + hash: md5 + md5: a0331662c2ac8bb98860d7a0f1432886 + size: 48 + locality_C_ASEMD_3_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_C_ASEMD_3_constraint_list_0 + --meta-only + params: + params.yaml: + locality_C_ASEMD_3_constraint_list_0: + atom_id: 0 + atom_type: C + radius: 5 + zntrack.json: + locality_C_ASEMD_3.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_C_ASEMD_3_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_3_constraint_list_0/node-meta.json + hash: md5 + md5: 4572b9e0ad394593496376163d9c299f + size: 48 + locality_C_ASEMD_3_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_C_ASEMD_3_thermostat + --meta-only + params: + params.yaml: + locality_C_ASEMD_3_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_C_ASEMD_3.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_C_ASEMD_3_thermostat + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_3_thermostat/node-meta.json + hash: md5 + md5: c2ab4ab10c8c9be92ab3981ba9793fe5 + size: 48 + locality_C_ASEMD_3: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_3 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/C/locality_C_ASEMD_3_checker_list_0/node-meta.json + hash: md5 + md5: a0331662c2ac8bb98860d7a0f1432886 + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_3_constraint_list_0/node-meta.json + hash: md5 + md5: 4572b9e0ad394593496376163d9c299f + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_3_thermostat/node-meta.json + hash: md5 + md5: c2ab4ab10c8c9be92ab3981ba9793fe5 + size: 48 + params: + params.yaml: + locality_C_ASEMD_3: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/C/ASEMD_3/metrics_dict.csv + hash: md5 + md5: e0a0dbf750a9a3ee33500637574566aa + size: 6128 + - path: nodes/locality/C/ASEMD_3/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD_3/node-meta.json + hash: md5 + md5: a6eb43b1112f6d4f2f84a5cf12ae479d + size: 48 + - path: nodes/locality/C/ASEMD_3/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD_3/trajectory.h5 + hash: md5 + md5: 13b1674565043e0c200042fcf74d443e + size: 4039136 + - path: nodes/locality/C/ASEMD_3/velocities_cache.json + hash: md5 + md5: ba67beef93939d6e67ff485791fb1ef8 + size: 12382 + locality_C_ASEMD_4_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_C_ASEMD_4_checker_list_0 + --meta-only + params: + params.yaml: + locality_C_ASEMD_4_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_C_ASEMD_4.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_C_ASEMD_4_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_4_checker_list_0/node-meta.json + hash: md5 + md5: 7fe49e42c1ac623418c94b597b3e66dc + size: 48 + locality_C_ASEMD_4_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_C_ASEMD_4_constraint_list_0 + --meta-only + params: + params.yaml: + locality_C_ASEMD_4_constraint_list_0: + atom_id: 0 + atom_type: C + radius: 6 + zntrack.json: + locality_C_ASEMD_4.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_C_ASEMD_4_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_4_constraint_list_0/node-meta.json + hash: md5 + md5: 6a60e0bd36b542be45a87313eeb1a831 + size: 48 + locality_C_ASEMD_4_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_C_ASEMD_4_thermostat + --meta-only + params: + params.yaml: + locality_C_ASEMD_4_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_C_ASEMD_4.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_C_ASEMD_4_thermostat + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_4_thermostat/node-meta.json + hash: md5 + md5: 6f7a23b1e57886de30fabaa43e5ae1ec + size: 48 + locality_C_ASEMD_4: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_4 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/C/locality_C_ASEMD_4_checker_list_0/node-meta.json + hash: md5 + md5: 7fe49e42c1ac623418c94b597b3e66dc + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_4_constraint_list_0/node-meta.json + hash: md5 + md5: 6a60e0bd36b542be45a87313eeb1a831 + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_4_thermostat/node-meta.json + hash: md5 + md5: 6f7a23b1e57886de30fabaa43e5ae1ec + size: 48 + params: + params.yaml: + locality_C_ASEMD_4: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/C/ASEMD_4/metrics_dict.csv + hash: md5 + md5: d7b288ca2d1a7140e54b74a08a9fa151 + size: 6177 + - path: nodes/locality/C/ASEMD_4/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD_4/node-meta.json + hash: md5 + md5: f2e9f8e2a9ed0679e1b1ed403b4c7639 + size: 48 + - path: nodes/locality/C/ASEMD_4/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD_4/trajectory.h5 + hash: md5 + md5: b2f230ec304e4fdd2ab4486990d09fb6 + size: 4039136 + - path: nodes/locality/C/ASEMD_4/velocities_cache.json + hash: md5 + md5: 3a8e524406545025f6469ddc321cf06c + size: 12382 + locality_C_CP2KSinglePoint_2: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_2 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/C/ConfigurationSelection_2/node-meta.json + hash: md5 + md5: ff82457f070cac8337e23cf2710e9634 + size: 48 + - path: nodes/locality/C/ConfigurationSelection_2/selected_configurations.json + hash: md5 + md5: 52a8767af3cea35779b46ad92dad192b + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/C/CP2KSinglePoint_2/atoms.h5 + hash: md5 + md5: 8ab4d31495bb4063429504c8db146007 + size: 259248 + - path: nodes/locality/C/CP2KSinglePoint_2/cp2k + hash: md5 + md5: 521610ba2e8861fe21ca1ca871fab536.dir + size: 22006864 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint_2/node-meta.json + hash: md5 + md5: 33856626ace57bc792f3a5e50fd4969f + size: 48 + locality_C_ConfigurationSelection_3: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_C_ConfigurationSelection_3 + deps: + - path: nodes/locality/C/ASEMD_2/metrics_dict.csv + hash: md5 + md5: f109e9ae6a317ae22f150747de07bc38 + size: 6104 + - path: nodes/locality/C/ASEMD_2/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD_2/node-meta.json + hash: md5 + md5: c0afc9edfab9913491a3c8fb803801e3 + size: 48 + - path: nodes/locality/C/ASEMD_2/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD_2/trajectory.h5 + hash: md5 + md5: 9496e370119763c67ae60b1265d11019 + size: 4039136 + - path: nodes/locality/C/ASEMD_2/velocities_cache.json + hash: md5 + md5: 8871fe8168bdddfb4c3caab285946d5b + size: 12382 + params: + params.yaml: + locality_C_ConfigurationSelection_3: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/C/ConfigurationSelection_3/node-meta.json + hash: md5 + md5: ab423182f471dda40b3d9f082ec9c297 + size: 48 + - path: nodes/locality/C/ConfigurationSelection_3/selected_configurations.json + hash: md5 + md5: 18c229a9c0c7eb93667fc87254b50993 + size: 109 + locality_C_CP2KSinglePoint_3: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_3 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/C/ConfigurationSelection_3/node-meta.json + hash: md5 + md5: ab423182f471dda40b3d9f082ec9c297 + size: 48 + - path: nodes/locality/C/ConfigurationSelection_3/selected_configurations.json + hash: md5 + md5: 18c229a9c0c7eb93667fc87254b50993 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/C/CP2KSinglePoint_3/atoms.h5 + hash: md5 + md5: df7020c25f653660ccb97b1bd58bf900 + size: 259248 + - path: nodes/locality/C/CP2KSinglePoint_3/cp2k + hash: md5 + md5: 016dc640f23af1496b5296edf877343e.dir + size: 21995894 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint_3/node-meta.json + hash: md5 + md5: c85d2c7d751b5b5200f680c892c41e11 + size: 48 + locality_C_ConfigurationSelection_4: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_C_ConfigurationSelection_4 + deps: + - path: nodes/locality/C/ASEMD_3/metrics_dict.csv + hash: md5 + md5: e0a0dbf750a9a3ee33500637574566aa + size: 6128 + - path: nodes/locality/C/ASEMD_3/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD_3/node-meta.json + hash: md5 + md5: a6eb43b1112f6d4f2f84a5cf12ae479d + size: 48 + - path: nodes/locality/C/ASEMD_3/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD_3/trajectory.h5 + hash: md5 + md5: 13b1674565043e0c200042fcf74d443e + size: 4039136 + - path: nodes/locality/C/ASEMD_3/velocities_cache.json + hash: md5 + md5: ba67beef93939d6e67ff485791fb1ef8 + size: 12382 + params: + params.yaml: + locality_C_ConfigurationSelection_4: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/C/ConfigurationSelection_4/node-meta.json + hash: md5 + md5: c92549c5c54ab8959721ba37b4ea4357 + size: 48 + - path: nodes/locality/C/ConfigurationSelection_4/selected_configurations.json + hash: md5 + md5: cebd52cb61f8c714c88871ba8e3eda76 + size: 109 + locality_C_CP2KSinglePoint_4: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_4 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/C/ConfigurationSelection_4/node-meta.json + hash: md5 + md5: c92549c5c54ab8959721ba37b4ea4357 + size: 48 + - path: nodes/locality/C/ConfigurationSelection_4/selected_configurations.json + hash: md5 + md5: cebd52cb61f8c714c88871ba8e3eda76 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/C/CP2KSinglePoint_4/atoms.h5 + hash: md5 + md5: 82870fb0ee2cb2970d37e76859350850 + size: 259248 + - path: nodes/locality/C/CP2KSinglePoint_4/cp2k + hash: md5 + md5: c231086576a63f258228a6d157492eae.dir + size: 21997424 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint_4/node-meta.json + hash: md5 + md5: 973d74bcba5988f91fa787dc004cbbc5 + size: 48 + locality_C_ConfigurationSelection_5: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_C_ConfigurationSelection_5 + deps: + - path: nodes/locality/C/ASEMD_4/metrics_dict.csv + hash: md5 + md5: d7b288ca2d1a7140e54b74a08a9fa151 + size: 6177 + - path: nodes/locality/C/ASEMD_4/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD_4/node-meta.json + hash: md5 + md5: f2e9f8e2a9ed0679e1b1ed403b4c7639 + size: 48 + - path: nodes/locality/C/ASEMD_4/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD_4/trajectory.h5 + hash: md5 + md5: b2f230ec304e4fdd2ab4486990d09fb6 + size: 4039136 + - path: nodes/locality/C/ASEMD_4/velocities_cache.json + hash: md5 + md5: 3a8e524406545025f6469ddc321cf06c + size: 12382 + params: + params.yaml: + locality_C_ConfigurationSelection_5: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/C/ConfigurationSelection_5/node-meta.json + hash: md5 + md5: ee918106e0570c858a2ef275ec692d72 + size: 48 + - path: nodes/locality/C/ConfigurationSelection_5/selected_configurations.json + hash: md5 + md5: ce11dcb5c0b73ff976a2ebde0dd097d3 + size: 109 + locality_C_CP2KSinglePoint_5: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_5 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/C/ConfigurationSelection_5/node-meta.json + hash: md5 + md5: ee918106e0570c858a2ef275ec692d72 + size: 48 + - path: nodes/locality/C/ConfigurationSelection_5/selected_configurations.json + hash: md5 + md5: ce11dcb5c0b73ff976a2ebde0dd097d3 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/C/CP2KSinglePoint_5/atoms.h5 + hash: md5 + md5: 8daf249501d8dd326b6a371aa59f90f9 + size: 259248 + - path: nodes/locality/C/CP2KSinglePoint_5/cp2k + hash: md5 + md5: 2beaa30db317e03cdfc0168dac840678.dir + size: 21989489 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint_5/node-meta.json + hash: md5 + md5: 28108a8641385b96f898f96e41ae308c + size: 48 + locality_H_ASEMD_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_H_ASEMD_checker_list_0 + --meta-only + params: + params.yaml: + locality_H_ASEMD_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_H_ASEMD.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_H_ASEMD_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_checker_list_0/node-meta.json + hash: md5 + md5: 806e31abf810e7dfd96c5d34182b46d5 + size: 48 + locality_H_ASEMD_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_H_ASEMD_constraint_list_0 + --meta-only + params: + params.yaml: + locality_H_ASEMD_constraint_list_0: + atom_id: 0 + atom_type: H + radius: 2 + zntrack.json: + locality_H_ASEMD.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_H_ASEMD_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_constraint_list_0/node-meta.json + hash: md5 + md5: ac07854f716c975814e4fb8843a88dac + size: 48 + locality_H_ASEMD_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_H_ASEMD_thermostat + --meta-only + params: + params.yaml: + locality_H_ASEMD_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_H_ASEMD.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_H_ASEMD_thermostat + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_thermostat/node-meta.json + hash: md5 + md5: b08ab4d05f42e837f4487626e1cb9220 + size: 48 + locality_H_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/H/locality_H_ASEMD_checker_list_0/node-meta.json + hash: md5 + md5: 806e31abf810e7dfd96c5d34182b46d5 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_constraint_list_0/node-meta.json + hash: md5 + md5: ac07854f716c975814e4fb8843a88dac + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_thermostat/node-meta.json + hash: md5 + md5: b08ab4d05f42e837f4487626e1cb9220 + size: 48 + params: + params.yaml: + locality_H_ASEMD: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/H/ASEMD/metrics_dict.csv + hash: md5 + md5: f2a31d09c26f8e090d406965e2a76e18 + size: 6127 + - path: nodes/locality/H/ASEMD/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/H/ASEMD/node-meta.json + hash: md5 + md5: 3631b2bfeaf2bffd77ffc6fb65f0a23f + size: 48 + - path: nodes/locality/H/ASEMD/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/H/ASEMD/trajectory.h5 + hash: md5 + md5: 33449e5d0d89f0af57d6825d2fc5bdde + size: 4039136 + - path: nodes/locality/H/ASEMD/velocities_cache.json + hash: md5 + md5: 0cfd8b3cdc1992ad758a2f962b1061e9 + size: 12382 + locality_H_ASEMD_1_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_H_ASEMD_1_checker_list_0 + --meta-only + params: + params.yaml: + locality_H_ASEMD_1_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_H_ASEMD_1.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_H_ASEMD_1_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_1_checker_list_0/node-meta.json + hash: md5 + md5: 8a17e355baa33543ba1f0463e556b8fc + size: 48 + locality_H_ASEMD_1_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_H_ASEMD_1_constraint_list_0 + --meta-only + params: + params.yaml: + locality_H_ASEMD_1_constraint_list_0: + atom_id: 0 + atom_type: H + radius: 3 + zntrack.json: + locality_H_ASEMD_1.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_H_ASEMD_1_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_1_constraint_list_0/node-meta.json + hash: md5 + md5: 6af0c784edc98a9289a2229b7aef0c30 + size: 48 + locality_H_ASEMD_1_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_H_ASEMD_1_thermostat + --meta-only + params: + params.yaml: + locality_H_ASEMD_1_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_H_ASEMD_1.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_H_ASEMD_1_thermostat + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_1_thermostat/node-meta.json + hash: md5 + md5: 4679bd2194784f838f4f788f825e8d8e + size: 48 + locality_H_ASEMD_1: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_1 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/H/locality_H_ASEMD_1_checker_list_0/node-meta.json + hash: md5 + md5: 8a17e355baa33543ba1f0463e556b8fc + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_1_constraint_list_0/node-meta.json + hash: md5 + md5: 6af0c784edc98a9289a2229b7aef0c30 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_1_thermostat/node-meta.json + hash: md5 + md5: 4679bd2194784f838f4f788f825e8d8e + size: 48 + params: + params.yaml: + locality_H_ASEMD_1: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/H/ASEMD_1/metrics_dict.csv + hash: md5 + md5: 5b0b5d7a200e96fb47e1a6e0cd9f8cca + size: 6121 + - path: nodes/locality/H/ASEMD_1/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/H/ASEMD_1/node-meta.json + hash: md5 + md5: 6bce2f0dec7645f07f6f940fe96486f2 + size: 48 + - path: nodes/locality/H/ASEMD_1/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/H/ASEMD_1/trajectory.h5 + hash: md5 + md5: 790e1e85c818bd75bd915c7c30678ef4 + size: 4039136 + - path: nodes/locality/H/ASEMD_1/velocities_cache.json + hash: md5 + md5: d47f0f5b390c7094d508f35452a30593 + size: 12382 + locality_H_ASEMD_2_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_H_ASEMD_2_checker_list_0 + --meta-only + params: + params.yaml: + locality_H_ASEMD_2_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_H_ASEMD_2.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_H_ASEMD_2_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_2_checker_list_0/node-meta.json + hash: md5 + md5: b2b458dcc2588ef906db582887528a2c + size: 48 + locality_H_ASEMD_2_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_H_ASEMD_2_constraint_list_0 + --meta-only + params: + params.yaml: + locality_H_ASEMD_2_constraint_list_0: + atom_id: 0 + atom_type: H + radius: 4 + zntrack.json: + locality_H_ASEMD_2.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_H_ASEMD_2_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_2_constraint_list_0/node-meta.json + hash: md5 + md5: c4d2f1508b4d8e6c484843959195d4e0 + size: 48 + locality_H_ASEMD_2_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_H_ASEMD_2_thermostat + --meta-only + params: + params.yaml: + locality_H_ASEMD_2_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_H_ASEMD_2.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_H_ASEMD_2_thermostat + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_2_thermostat/node-meta.json + hash: md5 + md5: 71ca8a43378d63b2a0df0057982730ea + size: 48 + locality_H_ASEMD_2: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_2 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/H/locality_H_ASEMD_2_checker_list_0/node-meta.json + hash: md5 + md5: b2b458dcc2588ef906db582887528a2c + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_2_constraint_list_0/node-meta.json + hash: md5 + md5: c4d2f1508b4d8e6c484843959195d4e0 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_2_thermostat/node-meta.json + hash: md5 + md5: 71ca8a43378d63b2a0df0057982730ea + size: 48 + params: + params.yaml: + locality_H_ASEMD_2: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/H/ASEMD_2/metrics_dict.csv + hash: md5 + md5: bffbab0cc3809e2819ab4ed00d23f6e0 + size: 6132 + - path: nodes/locality/H/ASEMD_2/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/H/ASEMD_2/node-meta.json + hash: md5 + md5: 44524d3ad81e120ba84b615f79d20c59 + size: 48 + - path: nodes/locality/H/ASEMD_2/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/H/ASEMD_2/trajectory.h5 + hash: md5 + md5: 4fd4e14eccca15757f14522bb98bfb5a + size: 4039136 + - path: nodes/locality/H/ASEMD_2/velocities_cache.json + hash: md5 + md5: 9fc3c79c8f87c81cc948b53f80b4a375 + size: 12382 + locality_H_ASEMD_3_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_H_ASEMD_3_checker_list_0 + --meta-only + params: + params.yaml: + locality_H_ASEMD_3_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_H_ASEMD_3.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_H_ASEMD_3_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_3_checker_list_0/node-meta.json + hash: md5 + md5: 0763ecb82b5174e684666177d06ebed5 + size: 48 + locality_H_ASEMD_3_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_H_ASEMD_3_constraint_list_0 + --meta-only + params: + params.yaml: + locality_H_ASEMD_3_constraint_list_0: + atom_id: 0 + atom_type: H + radius: 5 + zntrack.json: + locality_H_ASEMD_3.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_H_ASEMD_3_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_3_constraint_list_0/node-meta.json + hash: md5 + md5: 8f78e7a129cd16a06f1eaff68959b8b9 + size: 48 + locality_H_ASEMD_3_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_H_ASEMD_3_thermostat + --meta-only + params: + params.yaml: + locality_H_ASEMD_3_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_H_ASEMD_3.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_H_ASEMD_3_thermostat + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_3_thermostat/node-meta.json + hash: md5 + md5: 834f34d5698ad5297667ecb555b72d49 + size: 48 + locality_H_ASEMD_3: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_3 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/H/locality_H_ASEMD_3_checker_list_0/node-meta.json + hash: md5 + md5: 0763ecb82b5174e684666177d06ebed5 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_3_constraint_list_0/node-meta.json + hash: md5 + md5: 8f78e7a129cd16a06f1eaff68959b8b9 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_3_thermostat/node-meta.json + hash: md5 + md5: 834f34d5698ad5297667ecb555b72d49 + size: 48 + params: + params.yaml: + locality_H_ASEMD_3: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/H/ASEMD_3/metrics_dict.csv + hash: md5 + md5: 79fd4e98835e2f128aa02b44a2983e48 + size: 6134 + - path: nodes/locality/H/ASEMD_3/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/H/ASEMD_3/node-meta.json + hash: md5 + md5: e848360b991321d0af29801895cc0f28 + size: 48 + - path: nodes/locality/H/ASEMD_3/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/H/ASEMD_3/trajectory.h5 + hash: md5 + md5: 79d6e2c275c61f3be16111751e9fa558 + size: 4039136 + - path: nodes/locality/H/ASEMD_3/velocities_cache.json + hash: md5 + md5: 558aea18eb7eb6f489da0be27b3ab178 + size: 12382 + locality_H_ASEMD_4_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_H_ASEMD_4_checker_list_0 + --meta-only + params: + params.yaml: + locality_H_ASEMD_4_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_H_ASEMD_4.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_H_ASEMD_4_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_4_checker_list_0/node-meta.json + hash: md5 + md5: 2c979e6149309476ada7ba1b1225c33d + size: 48 + locality_H_ASEMD_4_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_H_ASEMD_4_constraint_list_0 + --meta-only + params: + params.yaml: + locality_H_ASEMD_4_constraint_list_0: + atom_id: 0 + atom_type: H + radius: 6 + zntrack.json: + locality_H_ASEMD_4.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_H_ASEMD_4_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_4_constraint_list_0/node-meta.json + hash: md5 + md5: 00cbf19da6f9ab9f6a6f24c1522d78fc + size: 48 + locality_H_ASEMD_4_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_H_ASEMD_4_thermostat + --meta-only + params: + params.yaml: + locality_H_ASEMD_4_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_H_ASEMD_4.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_H_ASEMD_4_thermostat + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_4_thermostat/node-meta.json + hash: md5 + md5: 0447170d56d9ba359e13836c0b592eff + size: 48 + locality_H_ASEMD_4: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_4 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/H/locality_H_ASEMD_4_checker_list_0/node-meta.json + hash: md5 + md5: 2c979e6149309476ada7ba1b1225c33d + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_4_constraint_list_0/node-meta.json + hash: md5 + md5: 00cbf19da6f9ab9f6a6f24c1522d78fc + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_4_thermostat/node-meta.json + hash: md5 + md5: 0447170d56d9ba359e13836c0b592eff + size: 48 + params: + params.yaml: + locality_H_ASEMD_4: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/H/ASEMD_4/metrics_dict.csv + hash: md5 + md5: e6023db054dd2499e4cf810a9816f441 + size: 6169 + - path: nodes/locality/H/ASEMD_4/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/H/ASEMD_4/node-meta.json + hash: md5 + md5: d7678743311dd152fbcc7104cd4fd0b2 + size: 48 + - path: nodes/locality/H/ASEMD_4/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/H/ASEMD_4/trajectory.h5 + hash: md5 + md5: 7cebd2dd75105a35de36362774647e13 + size: 4039136 + - path: nodes/locality/H/ASEMD_4/velocities_cache.json + hash: md5 + md5: c36618739d3f515d46797d4b0f3f54e8 + size: 12382 + locality_H_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_H_ConfigurationSelection_1 + deps: + - path: nodes/locality/H/ASEMD/metrics_dict.csv + hash: md5 + md5: f2a31d09c26f8e090d406965e2a76e18 + size: 6127 + - path: nodes/locality/H/ASEMD/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/H/ASEMD/node-meta.json + hash: md5 + md5: 3631b2bfeaf2bffd77ffc6fb65f0a23f + size: 48 + - path: nodes/locality/H/ASEMD/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/H/ASEMD/trajectory.h5 + hash: md5 + md5: 33449e5d0d89f0af57d6825d2fc5bdde + size: 4039136 + - path: nodes/locality/H/ASEMD/velocities_cache.json + hash: md5 + md5: 0cfd8b3cdc1992ad758a2f962b1061e9 + size: 12382 + params: + params.yaml: + locality_H_ConfigurationSelection_1: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/H/ConfigurationSelection_1/node-meta.json + hash: md5 + md5: ffbe61fd990fb5375e5ce6f301792761 + size: 48 + - path: nodes/locality/H/ConfigurationSelection_1/selected_configurations.json + hash: md5 + md5: bb3ecce05d843e82988cb41d5b639429 + size: 107 + locality_H_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_1 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/H/ConfigurationSelection_1/node-meta.json + hash: md5 + md5: ffbe61fd990fb5375e5ce6f301792761 + size: 48 + - path: nodes/locality/H/ConfigurationSelection_1/selected_configurations.json + hash: md5 + md5: bb3ecce05d843e82988cb41d5b639429 + size: 107 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/H/CP2KSinglePoint_1/atoms.h5 + hash: md5 + md5: 9acd3dd72f21082bfa2d44a2ae050704 + size: 259248 + - path: nodes/locality/H/CP2KSinglePoint_1/cp2k + hash: md5 + md5: 2df84fa84effec556de0bce3081b350d.dir + size: 22006944 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint_1/node-meta.json + hash: md5 + md5: edbd1e30ab6bf9befe67b681bd7afa19 + size: 48 + locality_H_ConfigurationSelection_2: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_H_ConfigurationSelection_2 + deps: + - path: nodes/locality/H/ASEMD_1/metrics_dict.csv + hash: md5 + md5: 5b0b5d7a200e96fb47e1a6e0cd9f8cca + size: 6121 + - path: nodes/locality/H/ASEMD_1/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/H/ASEMD_1/node-meta.json + hash: md5 + md5: 6bce2f0dec7645f07f6f940fe96486f2 + size: 48 + - path: nodes/locality/H/ASEMD_1/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/H/ASEMD_1/trajectory.h5 + hash: md5 + md5: 790e1e85c818bd75bd915c7c30678ef4 + size: 4039136 + - path: nodes/locality/H/ASEMD_1/velocities_cache.json + hash: md5 + md5: d47f0f5b390c7094d508f35452a30593 + size: 12382 + params: + params.yaml: + locality_H_ConfigurationSelection_2: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/H/ConfigurationSelection_2/node-meta.json + hash: md5 + md5: cb25935198d65fa9a0665f2410724662 + size: 48 + - path: nodes/locality/H/ConfigurationSelection_2/selected_configurations.json + hash: md5 + md5: 52a8767af3cea35779b46ad92dad192b + size: 109 + locality_H_CP2KSinglePoint_2: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_2 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/H/ConfigurationSelection_2/node-meta.json + hash: md5 + md5: cb25935198d65fa9a0665f2410724662 + size: 48 + - path: nodes/locality/H/ConfigurationSelection_2/selected_configurations.json + hash: md5 + md5: 52a8767af3cea35779b46ad92dad192b + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/H/CP2KSinglePoint_2/atoms.h5 + hash: md5 + md5: 3e6b2b91692dd97fcfe6c900faef4e43 + size: 259248 + - path: nodes/locality/H/CP2KSinglePoint_2/cp2k + hash: md5 + md5: 6baf703e435827a6559080f5301802e7.dir + size: 21996149 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint_2/node-meta.json + hash: md5 + md5: caed4a1e4bab0ab0ab42b46906a1ea0e + size: 48 + locality_H_ConfigurationSelection_3: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_H_ConfigurationSelection_3 + deps: + - path: nodes/locality/H/ASEMD_2/metrics_dict.csv + hash: md5 + md5: bffbab0cc3809e2819ab4ed00d23f6e0 + size: 6132 + - path: nodes/locality/H/ASEMD_2/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/H/ASEMD_2/node-meta.json + hash: md5 + md5: 44524d3ad81e120ba84b615f79d20c59 + size: 48 + - path: nodes/locality/H/ASEMD_2/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/H/ASEMD_2/trajectory.h5 + hash: md5 + md5: 4fd4e14eccca15757f14522bb98bfb5a + size: 4039136 + - path: nodes/locality/H/ASEMD_2/velocities_cache.json + hash: md5 + md5: 9fc3c79c8f87c81cc948b53f80b4a375 + size: 12382 + params: + params.yaml: + locality_H_ConfigurationSelection_3: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/H/ConfigurationSelection_3/node-meta.json + hash: md5 + md5: a13cf0acecc5f1f3e2a52dd114436b07 + size: 48 + - path: nodes/locality/H/ConfigurationSelection_3/selected_configurations.json + hash: md5 + md5: 18c229a9c0c7eb93667fc87254b50993 + size: 109 + locality_H_CP2KSinglePoint_3: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_3 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/H/ConfigurationSelection_3/node-meta.json + hash: md5 + md5: a13cf0acecc5f1f3e2a52dd114436b07 + size: 48 + - path: nodes/locality/H/ConfigurationSelection_3/selected_configurations.json + hash: md5 + md5: 18c229a9c0c7eb93667fc87254b50993 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/H/CP2KSinglePoint_3/atoms.h5 + hash: md5 + md5: d74b3cac13fdc9bc1279aebdade30f00 + size: 259248 + - path: nodes/locality/H/CP2KSinglePoint_3/cp2k + hash: md5 + md5: b5a1958ff7ba6fb7ad886e2938f769c6.dir + size: 21998892 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint_3/node-meta.json + hash: md5 + md5: 1b7a9db2da5eba10b7a7fa1aadfe7301 + size: 48 + locality_H_ConfigurationSelection_4: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_H_ConfigurationSelection_4 + deps: + - path: nodes/locality/H/ASEMD_3/metrics_dict.csv + hash: md5 + md5: 79fd4e98835e2f128aa02b44a2983e48 + size: 6134 + - path: nodes/locality/H/ASEMD_3/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/H/ASEMD_3/node-meta.json + hash: md5 + md5: e848360b991321d0af29801895cc0f28 + size: 48 + - path: nodes/locality/H/ASEMD_3/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/H/ASEMD_3/trajectory.h5 + hash: md5 + md5: 79d6e2c275c61f3be16111751e9fa558 + size: 4039136 + - path: nodes/locality/H/ASEMD_3/velocities_cache.json + hash: md5 + md5: 558aea18eb7eb6f489da0be27b3ab178 + size: 12382 + params: + params.yaml: + locality_H_ConfigurationSelection_4: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/H/ConfigurationSelection_4/node-meta.json + hash: md5 + md5: 0ca27499812302ee72fff9e6964a7ae6 + size: 48 + - path: nodes/locality/H/ConfigurationSelection_4/selected_configurations.json + hash: md5 + md5: cebd52cb61f8c714c88871ba8e3eda76 + size: 109 + locality_H_CP2KSinglePoint_4: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_4 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/H/ConfigurationSelection_4/node-meta.json + hash: md5 + md5: 0ca27499812302ee72fff9e6964a7ae6 + size: 48 + - path: nodes/locality/H/ConfigurationSelection_4/selected_configurations.json + hash: md5 + md5: cebd52cb61f8c714c88871ba8e3eda76 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/H/CP2KSinglePoint_4/atoms.h5 + hash: md5 + md5: 9893b9f4fb9c2fe48659964d9f965abd + size: 259248 + - path: nodes/locality/H/CP2KSinglePoint_4/cp2k + hash: md5 + md5: be0001a8223ea73524cea4fe33a28107.dir + size: 21985660 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint_4/node-meta.json + hash: md5 + md5: 8b1ddaee7bd4023e60ff279e383ffd61 + size: 48 + locality_H_ConfigurationSelection_5: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_H_ConfigurationSelection_5 + deps: + - path: nodes/locality/H/ASEMD_4/metrics_dict.csv + hash: md5 + md5: e6023db054dd2499e4cf810a9816f441 + size: 6169 + - path: nodes/locality/H/ASEMD_4/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/H/ASEMD_4/node-meta.json + hash: md5 + md5: d7678743311dd152fbcc7104cd4fd0b2 + size: 48 + - path: nodes/locality/H/ASEMD_4/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/H/ASEMD_4/trajectory.h5 + hash: md5 + md5: 7cebd2dd75105a35de36362774647e13 + size: 4039136 + - path: nodes/locality/H/ASEMD_4/velocities_cache.json + hash: md5 + md5: c36618739d3f515d46797d4b0f3f54e8 + size: 12382 + params: + params.yaml: + locality_H_ConfigurationSelection_5: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/H/ConfigurationSelection_5/node-meta.json + hash: md5 + md5: 5c4612c5346e7dd5c889d3ba4683c91e + size: 48 + - path: nodes/locality/H/ConfigurationSelection_5/selected_configurations.json + hash: md5 + md5: ce11dcb5c0b73ff976a2ebde0dd097d3 + size: 109 + locality_H_CP2KSinglePoint_5: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_5 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/H/ConfigurationSelection_5/node-meta.json + hash: md5 + md5: 5c4612c5346e7dd5c889d3ba4683c91e + size: 48 + - path: nodes/locality/H/ConfigurationSelection_5/selected_configurations.json + hash: md5 + md5: ce11dcb5c0b73ff976a2ebde0dd097d3 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/H/CP2KSinglePoint_5/atoms.h5 + hash: md5 + md5: f44fa8183d505c3036877c57a9985e8e + size: 259248 + - path: nodes/locality/H/CP2KSinglePoint_5/cp2k + hash: md5 + md5: ab275efb03d108188d07cc01cdd83f4d.dir + size: 21990842 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint_5/node-meta.json + hash: md5 + md5: 74b75e2cbede197da0aa49583b730696 + size: 48 + locality_O_ASEMD_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_O_ASEMD_checker_list_0 + --meta-only + params: + params.yaml: + locality_O_ASEMD_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_O_ASEMD.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_O_ASEMD_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_checker_list_0/node-meta.json + hash: md5 + md5: c8c52b96207bd0797c70c80d627161ad + size: 48 + locality_O_ASEMD_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_O_ASEMD_constraint_list_0 + --meta-only + params: + params.yaml: + locality_O_ASEMD_constraint_list_0: + atom_id: 0 + atom_type: O + radius: 2 + zntrack.json: + locality_O_ASEMD.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_O_ASEMD_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_constraint_list_0/node-meta.json + hash: md5 + md5: fb3bdd4823fa1921179b8537a33fbbf7 + size: 48 + locality_O_ASEMD_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_O_ASEMD_thermostat + --meta-only + params: + params.yaml: + locality_O_ASEMD_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_O_ASEMD.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_O_ASEMD_thermostat + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_thermostat/node-meta.json + hash: md5 + md5: 3741cefe102efda923ca4f18ec9ca6be + size: 48 + locality_O_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_O_ASEMD + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/O/locality_O_ASEMD_checker_list_0/node-meta.json + hash: md5 + md5: c8c52b96207bd0797c70c80d627161ad + size: 48 + - path: nodes/locality/O/locality_O_ASEMD_constraint_list_0/node-meta.json + hash: md5 + md5: fb3bdd4823fa1921179b8537a33fbbf7 + size: 48 + - path: nodes/locality/O/locality_O_ASEMD_thermostat/node-meta.json + hash: md5 + md5: 3741cefe102efda923ca4f18ec9ca6be + size: 48 + params: + params.yaml: + locality_O_ASEMD: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/O/ASEMD/metrics_dict.csv + hash: md5 + md5: fa9bc51d957a911f87d65158d0e60ccf + size: 6133 + - path: nodes/locality/O/ASEMD/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/O/ASEMD/node-meta.json + hash: md5 + md5: 6eddf869891784e7d2f62604287b1984 + size: 48 + - path: nodes/locality/O/ASEMD/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/O/ASEMD/trajectory.h5 + hash: md5 + md5: 1235cef6a041070a0f8cdbb7fc46bf7b + size: 4039136 + - path: nodes/locality/O/ASEMD/velocities_cache.json + hash: md5 + md5: b016a4850c79ce3690c915708e16a1ad + size: 12382 + locality_O_ASEMD_1_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_O_ASEMD_1_checker_list_0 + --meta-only + params: + params.yaml: + locality_O_ASEMD_1_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_O_ASEMD_1.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_O_ASEMD_1_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_1_checker_list_0/node-meta.json + hash: md5 + md5: c57c80bd060245ffdab6a0a8323b9250 + size: 48 + locality_O_ASEMD_1_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_O_ASEMD_1_constraint_list_0 + --meta-only + params: + params.yaml: + locality_O_ASEMD_1_constraint_list_0: + atom_id: 0 + atom_type: O + radius: 3 + zntrack.json: + locality_O_ASEMD_1.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_O_ASEMD_1_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_1_constraint_list_0/node-meta.json + hash: md5 + md5: 5b812635415cbd9b25a986bfa7b14040 + size: 48 + locality_O_ASEMD_1_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_O_ASEMD_1_thermostat + --meta-only + params: + params.yaml: + locality_O_ASEMD_1_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_O_ASEMD_1.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_O_ASEMD_1_thermostat + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_1_thermostat/node-meta.json + hash: md5 + md5: e93c4bfae00b35d5e20cb3e1a9200b13 + size: 48 + locality_O_ASEMD_1: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_O_ASEMD_1 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/O/locality_O_ASEMD_1_checker_list_0/node-meta.json + hash: md5 + md5: c57c80bd060245ffdab6a0a8323b9250 + size: 48 + - path: nodes/locality/O/locality_O_ASEMD_1_constraint_list_0/node-meta.json + hash: md5 + md5: 5b812635415cbd9b25a986bfa7b14040 + size: 48 + - path: nodes/locality/O/locality_O_ASEMD_1_thermostat/node-meta.json + hash: md5 + md5: e93c4bfae00b35d5e20cb3e1a9200b13 + size: 48 + params: + params.yaml: + locality_O_ASEMD_1: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/O/ASEMD_1/metrics_dict.csv + hash: md5 + md5: 8a48e109b31a941218a8296bce8b5332 + size: 6125 + - path: nodes/locality/O/ASEMD_1/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/O/ASEMD_1/node-meta.json + hash: md5 + md5: ac3e0135cffb0a6504bacad40322cc1e + size: 48 + - path: nodes/locality/O/ASEMD_1/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/O/ASEMD_1/trajectory.h5 + hash: md5 + md5: cca6a7ab4e5ea2553cdfc1ac3db0eae1 + size: 4039136 + - path: nodes/locality/O/ASEMD_1/velocities_cache.json + hash: md5 + md5: 45d32c18e1fb33ad639ee88c48f17450 + size: 12382 + locality_O_ASEMD_2_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_O_ASEMD_2_checker_list_0 + --meta-only + params: + params.yaml: + locality_O_ASEMD_2_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_O_ASEMD_2.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_O_ASEMD_2_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_2_checker_list_0/node-meta.json + hash: md5 + md5: 7158467440fae51ae518ce44ddd2c10e + size: 48 + locality_O_ASEMD_2_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_O_ASEMD_2_constraint_list_0 + --meta-only + params: + params.yaml: + locality_O_ASEMD_2_constraint_list_0: + atom_id: 0 + atom_type: O + radius: 4 + zntrack.json: + locality_O_ASEMD_2.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_O_ASEMD_2_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_2_constraint_list_0/node-meta.json + hash: md5 + md5: 4141032cb3e1fed85a124d5a0a052ab7 + size: 48 + locality_O_ASEMD_2_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_O_ASEMD_2_thermostat + --meta-only + params: + params.yaml: + locality_O_ASEMD_2_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_O_ASEMD_2.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_O_ASEMD_2_thermostat + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_2_thermostat/node-meta.json + hash: md5 + md5: 7a61abb7c0a7aa12ee2e1b506b80fbef + size: 48 + locality_O_ASEMD_2: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_O_ASEMD_2 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/O/locality_O_ASEMD_2_checker_list_0/node-meta.json + hash: md5 + md5: 7158467440fae51ae518ce44ddd2c10e + size: 48 + - path: nodes/locality/O/locality_O_ASEMD_2_constraint_list_0/node-meta.json + hash: md5 + md5: 4141032cb3e1fed85a124d5a0a052ab7 + size: 48 + - path: nodes/locality/O/locality_O_ASEMD_2_thermostat/node-meta.json + hash: md5 + md5: 7a61abb7c0a7aa12ee2e1b506b80fbef + size: 48 + params: + params.yaml: + locality_O_ASEMD_2: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/O/ASEMD_2/metrics_dict.csv + hash: md5 + md5: 6e2ed4b38a77ba10cd9c6d4c08741201 + size: 6123 + - path: nodes/locality/O/ASEMD_2/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/O/ASEMD_2/node-meta.json + hash: md5 + md5: 375c94679e5f85b22e144bbfae307653 + size: 48 + - path: nodes/locality/O/ASEMD_2/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/O/ASEMD_2/trajectory.h5 + hash: md5 + md5: 0526b972638d31f12446a55955fdd3bb + size: 4039136 + - path: nodes/locality/O/ASEMD_2/velocities_cache.json + hash: md5 + md5: f4335699488640abe582156a710f89db + size: 12382 + locality_O_ASEMD_3_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_O_ASEMD_3_checker_list_0 + --meta-only + params: + params.yaml: + locality_O_ASEMD_3_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_O_ASEMD_3.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_O_ASEMD_3_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_3_checker_list_0/node-meta.json + hash: md5 + md5: 4806790c67aa61ecfe48995e1e013edf + size: 48 + locality_O_ASEMD_3_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_O_ASEMD_3_constraint_list_0 + --meta-only + params: + params.yaml: + locality_O_ASEMD_3_constraint_list_0: + atom_id: 0 + atom_type: O + radius: 5 + zntrack.json: + locality_O_ASEMD_3.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_O_ASEMD_3_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_3_constraint_list_0/node-meta.json + hash: md5 + md5: 81370e982374578a8f52a5de3317487b + size: 48 + locality_O_ASEMD_3_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_O_ASEMD_3_thermostat + --meta-only + params: + params.yaml: + locality_O_ASEMD_3_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_O_ASEMD_3.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_O_ASEMD_3_thermostat + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_3_thermostat/node-meta.json + hash: md5 + md5: 3e3fbafcc78fe9b1dc0cae79b4bd5e71 + size: 48 + locality_O_ASEMD_3: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_O_ASEMD_3 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/O/locality_O_ASEMD_3_checker_list_0/node-meta.json + hash: md5 + md5: 4806790c67aa61ecfe48995e1e013edf + size: 48 + - path: nodes/locality/O/locality_O_ASEMD_3_constraint_list_0/node-meta.json + hash: md5 + md5: 81370e982374578a8f52a5de3317487b + size: 48 + - path: nodes/locality/O/locality_O_ASEMD_3_thermostat/node-meta.json + hash: md5 + md5: 3e3fbafcc78fe9b1dc0cae79b4bd5e71 + size: 48 + params: + params.yaml: + locality_O_ASEMD_3: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/O/ASEMD_3/metrics_dict.csv + hash: md5 + md5: ecb38fb8d3ea5e77fc3a6f168f22985f + size: 6138 + - path: nodes/locality/O/ASEMD_3/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/O/ASEMD_3/node-meta.json + hash: md5 + md5: 1b066db29358c3733b9ab97f578f4cf7 + size: 48 + - path: nodes/locality/O/ASEMD_3/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/O/ASEMD_3/trajectory.h5 + hash: md5 + md5: 7020826fb1da4c0409af8804eb303aa6 + size: 4039136 + - path: nodes/locality/O/ASEMD_3/velocities_cache.json + hash: md5 + md5: b59830103bbe743cd4c086ae654a0ebe + size: 12382 + locality_O_ASEMD_4_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_O_ASEMD_4_checker_list_0 + --meta-only + params: + params.yaml: + locality_O_ASEMD_4_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_O_ASEMD_4.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_O_ASEMD_4_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_4_checker_list_0/node-meta.json + hash: md5 + md5: 3d948bd3c308746f8064d2943041b673 + size: 48 + locality_O_ASEMD_4_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_O_ASEMD_4_constraint_list_0 + --meta-only + params: + params.yaml: + locality_O_ASEMD_4_constraint_list_0: + atom_id: 0 + atom_type: O + radius: 6 + zntrack.json: + locality_O_ASEMD_4.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_O_ASEMD_4_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_4_constraint_list_0/node-meta.json + hash: md5 + md5: abab5c833dbd08fb800afab6b92c6a8b + size: 48 + locality_O_ASEMD_4_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_O_ASEMD_4_thermostat + --meta-only + params: + params.yaml: + locality_O_ASEMD_4_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_O_ASEMD_4.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_O_ASEMD_4_thermostat + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_4_thermostat/node-meta.json + hash: md5 + md5: 0aa713b03c5b1e1e0ad9063b0a3e44fa + size: 48 + locality_O_ASEMD_4: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_O_ASEMD_4 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/O/locality_O_ASEMD_4_checker_list_0/node-meta.json + hash: md5 + md5: 3d948bd3c308746f8064d2943041b673 + size: 48 + - path: nodes/locality/O/locality_O_ASEMD_4_constraint_list_0/node-meta.json + hash: md5 + md5: abab5c833dbd08fb800afab6b92c6a8b + size: 48 + - path: nodes/locality/O/locality_O_ASEMD_4_thermostat/node-meta.json + hash: md5 + md5: 0aa713b03c5b1e1e0ad9063b0a3e44fa + size: 48 + params: + params.yaml: + locality_O_ASEMD_4: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/O/ASEMD_4/metrics_dict.csv + hash: md5 + md5: 10b6fa67a85fee2a5dccdfe4a53a3087 + size: 6162 + - path: nodes/locality/O/ASEMD_4/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/O/ASEMD_4/node-meta.json + hash: md5 + md5: 4019c8ed3be2393ee5884a1e4df0d880 + size: 48 + - path: nodes/locality/O/ASEMD_4/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/O/ASEMD_4/trajectory.h5 + hash: md5 + md5: a686821ecfd8042ac5d7087bfd00ae2c + size: 4039136 + - path: nodes/locality/O/ASEMD_4/velocities_cache.json + hash: md5 + md5: dc6ab9209814da81a18351439d483430 + size: 12382 + locality_O_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_O_ConfigurationSelection_1 + deps: + - path: nodes/locality/O/ASEMD/metrics_dict.csv + hash: md5 + md5: fa9bc51d957a911f87d65158d0e60ccf + size: 6133 + - path: nodes/locality/O/ASEMD/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/O/ASEMD/node-meta.json + hash: md5 + md5: 6eddf869891784e7d2f62604287b1984 + size: 48 + - path: nodes/locality/O/ASEMD/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/O/ASEMD/trajectory.h5 + hash: md5 + md5: 1235cef6a041070a0f8cdbb7fc46bf7b + size: 4039136 + - path: nodes/locality/O/ASEMD/velocities_cache.json + hash: md5 + md5: b016a4850c79ce3690c915708e16a1ad + size: 12382 + params: + params.yaml: + locality_O_ConfigurationSelection_1: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/O/ConfigurationSelection_1/node-meta.json + hash: md5 + md5: 17cdf8b471ccab9ff0491f7021f0d631 + size: 48 + - path: nodes/locality/O/ConfigurationSelection_1/selected_configurations.json + hash: md5 + md5: bb3ecce05d843e82988cb41d5b639429 + size: 107 + locality_O_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_O_CP2KSinglePoint_1 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/O/ConfigurationSelection_1/node-meta.json + hash: md5 + md5: 17cdf8b471ccab9ff0491f7021f0d631 + size: 48 + - path: nodes/locality/O/ConfigurationSelection_1/selected_configurations.json + hash: md5 + md5: bb3ecce05d843e82988cb41d5b639429 + size: 107 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/O/CP2KSinglePoint_1/atoms.h5 + hash: md5 + md5: a5fbcac127c3476ec2b6b2b1370094a8 + size: 259248 + - path: nodes/locality/O/CP2KSinglePoint_1/cp2k + hash: md5 + md5: 9d4f406d2b23a885a3b74b030c6ae9e6.dir + size: 21999207 + nfiles: 3 + - path: nodes/locality/O/CP2KSinglePoint_1/node-meta.json + hash: md5 + md5: 35c1a5132874285914e50a1ef463bac4 + size: 48 + locality_O_ConfigurationSelection_2: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_O_ConfigurationSelection_2 + deps: + - path: nodes/locality/O/ASEMD_1/metrics_dict.csv + hash: md5 + md5: 8a48e109b31a941218a8296bce8b5332 + size: 6125 + - path: nodes/locality/O/ASEMD_1/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/O/ASEMD_1/node-meta.json + hash: md5 + md5: ac3e0135cffb0a6504bacad40322cc1e + size: 48 + - path: nodes/locality/O/ASEMD_1/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/O/ASEMD_1/trajectory.h5 + hash: md5 + md5: cca6a7ab4e5ea2553cdfc1ac3db0eae1 + size: 4039136 + - path: nodes/locality/O/ASEMD_1/velocities_cache.json + hash: md5 + md5: 45d32c18e1fb33ad639ee88c48f17450 + size: 12382 + params: + params.yaml: + locality_O_ConfigurationSelection_2: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/O/ConfigurationSelection_2/node-meta.json + hash: md5 + md5: bcd426937a5fce79efb0d082300499e9 + size: 48 + - path: nodes/locality/O/ConfigurationSelection_2/selected_configurations.json + hash: md5 + md5: 52a8767af3cea35779b46ad92dad192b + size: 109 + locality_O_CP2KSinglePoint_2: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_O_CP2KSinglePoint_2 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/O/ConfigurationSelection_2/node-meta.json + hash: md5 + md5: bcd426937a5fce79efb0d082300499e9 + size: 48 + - path: nodes/locality/O/ConfigurationSelection_2/selected_configurations.json + hash: md5 + md5: 52a8767af3cea35779b46ad92dad192b + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/O/CP2KSinglePoint_2/atoms.h5 + hash: md5 + md5: 8e08bebc763965112fff1c400ac8ae2a + size: 259248 + - path: nodes/locality/O/CP2KSinglePoint_2/cp2k + hash: md5 + md5: 424622e8312f4db080c1fa0e30cac917.dir + size: 21994102 + nfiles: 3 + - path: nodes/locality/O/CP2KSinglePoint_2/node-meta.json + hash: md5 + md5: b6d11b67eae2ef7e4fc0956a4b83194c + size: 48 + locality_O_ConfigurationSelection_3: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_O_ConfigurationSelection_3 + deps: + - path: nodes/locality/O/ASEMD_2/metrics_dict.csv + hash: md5 + md5: 6e2ed4b38a77ba10cd9c6d4c08741201 + size: 6123 + - path: nodes/locality/O/ASEMD_2/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/O/ASEMD_2/node-meta.json + hash: md5 + md5: 375c94679e5f85b22e144bbfae307653 + size: 48 + - path: nodes/locality/O/ASEMD_2/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/O/ASEMD_2/trajectory.h5 + hash: md5 + md5: 0526b972638d31f12446a55955fdd3bb + size: 4039136 + - path: nodes/locality/O/ASEMD_2/velocities_cache.json + hash: md5 + md5: f4335699488640abe582156a710f89db + size: 12382 + params: + params.yaml: + locality_O_ConfigurationSelection_3: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/O/ConfigurationSelection_3/node-meta.json + hash: md5 + md5: 291adf7ee5e3b9c97b9d9030b7b0894a + size: 48 + - path: nodes/locality/O/ConfigurationSelection_3/selected_configurations.json + hash: md5 + md5: 18c229a9c0c7eb93667fc87254b50993 + size: 109 + locality_O_CP2KSinglePoint_3: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_O_CP2KSinglePoint_3 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/O/ConfigurationSelection_3/node-meta.json + hash: md5 + md5: 291adf7ee5e3b9c97b9d9030b7b0894a + size: 48 + - path: nodes/locality/O/ConfigurationSelection_3/selected_configurations.json + hash: md5 + md5: 18c229a9c0c7eb93667fc87254b50993 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/O/CP2KSinglePoint_3/atoms.h5 + hash: md5 + md5: 8b94a1aee1eeba249f7aeb34f98025a9 + size: 259248 + - path: nodes/locality/O/CP2KSinglePoint_3/cp2k + hash: md5 + md5: 32413d07d797a50e24e39267e0bec392.dir + size: 22000850 + nfiles: 3 + - path: nodes/locality/O/CP2KSinglePoint_3/node-meta.json + hash: md5 + md5: 88c715485e597f786a21655715abd4a4 + size: 48 + locality_O_ConfigurationSelection_4: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_O_ConfigurationSelection_4 + deps: + - path: nodes/locality/O/ASEMD_3/metrics_dict.csv + hash: md5 + md5: ecb38fb8d3ea5e77fc3a6f168f22985f + size: 6138 + - path: nodes/locality/O/ASEMD_3/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/O/ASEMD_3/node-meta.json + hash: md5 + md5: 1b066db29358c3733b9ab97f578f4cf7 + size: 48 + - path: nodes/locality/O/ASEMD_3/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/O/ASEMD_3/trajectory.h5 + hash: md5 + md5: 7020826fb1da4c0409af8804eb303aa6 + size: 4039136 + - path: nodes/locality/O/ASEMD_3/velocities_cache.json + hash: md5 + md5: b59830103bbe743cd4c086ae654a0ebe + size: 12382 + params: + params.yaml: + locality_O_ConfigurationSelection_4: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/O/ConfigurationSelection_4/node-meta.json + hash: md5 + md5: c6d4a1e8404c0f41f3d86d5c8db33742 + size: 48 + - path: nodes/locality/O/ConfigurationSelection_4/selected_configurations.json + hash: md5 + md5: cebd52cb61f8c714c88871ba8e3eda76 + size: 109 + locality_O_CP2KSinglePoint_4: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_O_CP2KSinglePoint_4 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/O/ConfigurationSelection_4/node-meta.json + hash: md5 + md5: c6d4a1e8404c0f41f3d86d5c8db33742 + size: 48 + - path: nodes/locality/O/ConfigurationSelection_4/selected_configurations.json + hash: md5 + md5: cebd52cb61f8c714c88871ba8e3eda76 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/O/CP2KSinglePoint_4/atoms.h5 + hash: md5 + md5: a68ea6d27658f020c0163fa4ddaf5c22 + size: 259248 + - path: nodes/locality/O/CP2KSinglePoint_4/cp2k + hash: md5 + md5: 6c1d3ef1e70aa957fab6690c55388abc.dir + size: 21991180 + nfiles: 3 + - path: nodes/locality/O/CP2KSinglePoint_4/node-meta.json + hash: md5 + md5: 6241ff1aae37914307ea514b369d90dd + size: 48 + locality_O_ConfigurationSelection_5: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_O_ConfigurationSelection_5 + deps: + - path: nodes/locality/O/ASEMD_4/metrics_dict.csv + hash: md5 + md5: 10b6fa67a85fee2a5dccdfe4a53a3087 + size: 6162 + - path: nodes/locality/O/ASEMD_4/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/O/ASEMD_4/node-meta.json + hash: md5 + md5: 4019c8ed3be2393ee5884a1e4df0d880 + size: 48 + - path: nodes/locality/O/ASEMD_4/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/O/ASEMD_4/trajectory.h5 + hash: md5 + md5: a686821ecfd8042ac5d7087bfd00ae2c + size: 4039136 + - path: nodes/locality/O/ASEMD_4/velocities_cache.json + hash: md5 + md5: dc6ab9209814da81a18351439d483430 + size: 12382 + params: + params.yaml: + locality_O_ConfigurationSelection_5: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/O/ConfigurationSelection_5/node-meta.json + hash: md5 + md5: d5a62a7d6043dacc0d509fccae5d4b8a + size: 48 + - path: nodes/locality/O/ConfigurationSelection_5/selected_configurations.json + hash: md5 + md5: ce11dcb5c0b73ff976a2ebde0dd097d3 + size: 109 + locality_O_CP2KSinglePoint_5: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_O_CP2KSinglePoint_5 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/O/ConfigurationSelection_5/node-meta.json + hash: md5 + md5: d5a62a7d6043dacc0d509fccae5d4b8a + size: 48 + - path: nodes/locality/O/ConfigurationSelection_5/selected_configurations.json + hash: md5 + md5: ce11dcb5c0b73ff976a2ebde0dd097d3 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/O/CP2KSinglePoint_5/atoms.h5 + hash: md5 + md5: 6d1bba4cecac681969e051db19896d33 + size: 259248 + - path: nodes/locality/O/CP2KSinglePoint_5/cp2k + hash: md5 + md5: cf5b6d322e5b4574e01369264e8193db.dir + size: 21993446 + nfiles: 3 + - path: nodes/locality/O/CP2KSinglePoint_5/node-meta.json + hash: md5 + md5: eb9209b729b362fc7168867a931a46e8 + size: 48 + locality_S_ASEMD_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_S_ASEMD_checker_list_0 + --meta-only + params: + params.yaml: + locality_S_ASEMD_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_S_ASEMD.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_S_ASEMD_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_checker_list_0/node-meta.json + hash: md5 + md5: 7af148fb66f1a2d5793ee3edbae1f508 + size: 48 + locality_S_ASEMD_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_S_ASEMD_constraint_list_0 + --meta-only + params: + params.yaml: + locality_S_ASEMD_constraint_list_0: + atom_id: 0 + atom_type: S + radius: 2 + zntrack.json: + locality_S_ASEMD.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_S_ASEMD_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_constraint_list_0/node-meta.json + hash: md5 + md5: 359c496195790dbd9e4ae1b18b33efef + size: 48 + locality_S_ASEMD_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_S_ASEMD_thermostat + --meta-only + params: + params.yaml: + locality_S_ASEMD_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_S_ASEMD.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_S_ASEMD_thermostat + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_thermostat/node-meta.json + hash: md5 + md5: 76f4375e08d2895a86e660122b73421d + size: 48 + locality_S_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_S_ASEMD + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/S/locality_S_ASEMD_checker_list_0/node-meta.json + hash: md5 + md5: 7af148fb66f1a2d5793ee3edbae1f508 + size: 48 + - path: nodes/locality/S/locality_S_ASEMD_constraint_list_0/node-meta.json + hash: md5 + md5: 359c496195790dbd9e4ae1b18b33efef + size: 48 + - path: nodes/locality/S/locality_S_ASEMD_thermostat/node-meta.json + hash: md5 + md5: 76f4375e08d2895a86e660122b73421d + size: 48 + params: + params.yaml: + locality_S_ASEMD: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/S/ASEMD/metrics_dict.csv + hash: md5 + md5: 1da75646251f6cf226454bceb958b68f + size: 6130 + - path: nodes/locality/S/ASEMD/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/S/ASEMD/node-meta.json + hash: md5 + md5: f295373a4c4ba545a87f5846525b0424 + size: 48 + - path: nodes/locality/S/ASEMD/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/S/ASEMD/trajectory.h5 + hash: md5 + md5: ff49b14f5127b80b3cdf18c7be1558bf + size: 4039136 + - path: nodes/locality/S/ASEMD/velocities_cache.json + hash: md5 + md5: 8d9e23d46920f51e7437ccad6689d998 + size: 12382 + locality_S_ASEMD_1_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_S_ASEMD_1_checker_list_0 + --meta-only + params: + params.yaml: + locality_S_ASEMD_1_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_S_ASEMD_1.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_S_ASEMD_1_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_1_checker_list_0/node-meta.json + hash: md5 + md5: c736673539b79ccb84f05068cbd2c518 + size: 48 + locality_S_ASEMD_1_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_S_ASEMD_1_constraint_list_0 + --meta-only + params: + params.yaml: + locality_S_ASEMD_1_constraint_list_0: + atom_id: 0 + atom_type: S + radius: 3 + zntrack.json: + locality_S_ASEMD_1.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_S_ASEMD_1_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_1_constraint_list_0/node-meta.json + hash: md5 + md5: 14c4f1bc6ab3369412930adb9e1abe44 + size: 48 + locality_S_ASEMD_1_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_S_ASEMD_1_thermostat + --meta-only + params: + params.yaml: + locality_S_ASEMD_1_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_S_ASEMD_1.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_S_ASEMD_1_thermostat + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_1_thermostat/node-meta.json + hash: md5 + md5: 87ddf51f95984087fde8ba2d670e5d3d + size: 48 + locality_S_ASEMD_1: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_S_ASEMD_1 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/S/locality_S_ASEMD_1_checker_list_0/node-meta.json + hash: md5 + md5: c736673539b79ccb84f05068cbd2c518 + size: 48 + - path: nodes/locality/S/locality_S_ASEMD_1_constraint_list_0/node-meta.json + hash: md5 + md5: 14c4f1bc6ab3369412930adb9e1abe44 + size: 48 + - path: nodes/locality/S/locality_S_ASEMD_1_thermostat/node-meta.json + hash: md5 + md5: 87ddf51f95984087fde8ba2d670e5d3d + size: 48 + params: + params.yaml: + locality_S_ASEMD_1: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/S/ASEMD_1/metrics_dict.csv + hash: md5 + md5: 7575d5bb780f8da337dbedd4d742ac8c + size: 6131 + - path: nodes/locality/S/ASEMD_1/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/S/ASEMD_1/node-meta.json + hash: md5 + md5: e0dddc76ba8941bcf5b5df7032bda5bd + size: 48 + - path: nodes/locality/S/ASEMD_1/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/S/ASEMD_1/trajectory.h5 + hash: md5 + md5: 3d48308554476635b3ce6fc6d93032d7 + size: 4039136 + - path: nodes/locality/S/ASEMD_1/velocities_cache.json + hash: md5 + md5: e775e4a58cb47ff2237df3167cea768e + size: 12382 + locality_S_ASEMD_2_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_S_ASEMD_2_checker_list_0 + --meta-only + params: + params.yaml: + locality_S_ASEMD_2_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_S_ASEMD_2.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_S_ASEMD_2_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_2_checker_list_0/node-meta.json + hash: md5 + md5: 424817e31b98ebf12a908c25e1ee9cb7 + size: 48 + locality_S_ASEMD_2_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_S_ASEMD_2_constraint_list_0 + --meta-only + params: + params.yaml: + locality_S_ASEMD_2_constraint_list_0: + atom_id: 0 + atom_type: S + radius: 4 + zntrack.json: + locality_S_ASEMD_2.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_S_ASEMD_2_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_2_constraint_list_0/node-meta.json + hash: md5 + md5: 24e010cc779ab8e78bc1917474e0ede2 + size: 48 + locality_S_ASEMD_2_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_S_ASEMD_2_thermostat + --meta-only + params: + params.yaml: + locality_S_ASEMD_2_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_S_ASEMD_2.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_S_ASEMD_2_thermostat + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_2_thermostat/node-meta.json + hash: md5 + md5: e831b3ac781a3ca2fa35a9e5db829646 + size: 48 + locality_S_ASEMD_2: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_S_ASEMD_2 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/S/locality_S_ASEMD_2_checker_list_0/node-meta.json + hash: md5 + md5: 424817e31b98ebf12a908c25e1ee9cb7 + size: 48 + - path: nodes/locality/S/locality_S_ASEMD_2_constraint_list_0/node-meta.json + hash: md5 + md5: 24e010cc779ab8e78bc1917474e0ede2 + size: 48 + - path: nodes/locality/S/locality_S_ASEMD_2_thermostat/node-meta.json + hash: md5 + md5: e831b3ac781a3ca2fa35a9e5db829646 + size: 48 + params: + params.yaml: + locality_S_ASEMD_2: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/S/ASEMD_2/metrics_dict.csv + hash: md5 + md5: fdd4befe56813722477f082399a6f038 + size: 6125 + - path: nodes/locality/S/ASEMD_2/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/S/ASEMD_2/node-meta.json + hash: md5 + md5: af264dfaa1da220538d4ffac46a95cfc + size: 48 + - path: nodes/locality/S/ASEMD_2/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/S/ASEMD_2/trajectory.h5 + hash: md5 + md5: 2c16de4787682c7536c80cd523b20653 + size: 4039136 + - path: nodes/locality/S/ASEMD_2/velocities_cache.json + hash: md5 + md5: f4e33a74a3b87986af9c8195511607de + size: 12382 + locality_S_ASEMD_3_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_S_ASEMD_3_checker_list_0 + --meta-only + params: + params.yaml: + locality_S_ASEMD_3_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_S_ASEMD_3.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_S_ASEMD_3_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_3_checker_list_0/node-meta.json + hash: md5 + md5: 150ded8bd8cfe0c456007ed6865d3a47 + size: 48 + locality_S_ASEMD_3_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_S_ASEMD_3_constraint_list_0 + --meta-only + params: + params.yaml: + locality_S_ASEMD_3_constraint_list_0: + atom_id: 0 + atom_type: S + radius: 5 + zntrack.json: + locality_S_ASEMD_3.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_S_ASEMD_3_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_3_constraint_list_0/node-meta.json + hash: md5 + md5: d12aeb7d8a994db478691e035f50dabd + size: 48 + locality_S_ASEMD_3_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_S_ASEMD_3_thermostat + --meta-only + params: + params.yaml: + locality_S_ASEMD_3_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_S_ASEMD_3.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_S_ASEMD_3_thermostat + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_3_thermostat/node-meta.json + hash: md5 + md5: d2532aed079926b10896376d6a04f4b9 + size: 48 + locality_S_ASEMD_3: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_S_ASEMD_3 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/S/locality_S_ASEMD_3_checker_list_0/node-meta.json + hash: md5 + md5: 150ded8bd8cfe0c456007ed6865d3a47 + size: 48 + - path: nodes/locality/S/locality_S_ASEMD_3_constraint_list_0/node-meta.json + hash: md5 + md5: d12aeb7d8a994db478691e035f50dabd + size: 48 + - path: nodes/locality/S/locality_S_ASEMD_3_thermostat/node-meta.json + hash: md5 + md5: d2532aed079926b10896376d6a04f4b9 + size: 48 + params: + params.yaml: + locality_S_ASEMD_3: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/S/ASEMD_3/metrics_dict.csv + hash: md5 + md5: 72c3d8e26590f1d4e3c0ca66c9b1f0ea + size: 6145 + - path: nodes/locality/S/ASEMD_3/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/S/ASEMD_3/node-meta.json + hash: md5 + md5: 2b94ceeb9e25879dceb0268d6398e94d + size: 48 + - path: nodes/locality/S/ASEMD_3/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/S/ASEMD_3/trajectory.h5 + hash: md5 + md5: 11a9a8c922ca8f2762b3a6d33958e704 + size: 4039136 + - path: nodes/locality/S/ASEMD_3/velocities_cache.json + hash: md5 + md5: 509332e2d4730cec82deea1dfedfdfad + size: 12382 + locality_S_ASEMD_4_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_S_ASEMD_4_checker_list_0 + --meta-only + params: + params.yaml: + locality_S_ASEMD_4_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_S_ASEMD_4.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_S_ASEMD_4_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_4_checker_list_0/node-meta.json + hash: md5 + md5: 275eb3e5cd246397a2c137ff0665bddd + size: 48 + locality_S_ASEMD_4_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_S_ASEMD_4_constraint_list_0 + --meta-only + params: + params.yaml: + locality_S_ASEMD_4_constraint_list_0: + atom_id: 0 + atom_type: S + radius: 6 + zntrack.json: + locality_S_ASEMD_4.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_S_ASEMD_4_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_4_constraint_list_0/node-meta.json + hash: md5 + md5: 9e261cea7f5b6f5d127290e96098a87b + size: 48 + locality_S_ASEMD_4_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_S_ASEMD_4_thermostat + --meta-only + params: + params.yaml: + locality_S_ASEMD_4_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_S_ASEMD_4.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_S_ASEMD_4_thermostat + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_4_thermostat/node-meta.json + hash: md5 + md5: 7a7ad349c9a78336911c332df74e0280 + size: 48 + locality_S_ASEMD_4: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_S_ASEMD_4 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/S/locality_S_ASEMD_4_checker_list_0/node-meta.json + hash: md5 + md5: 275eb3e5cd246397a2c137ff0665bddd + size: 48 + - path: nodes/locality/S/locality_S_ASEMD_4_constraint_list_0/node-meta.json + hash: md5 + md5: 9e261cea7f5b6f5d127290e96098a87b + size: 48 + - path: nodes/locality/S/locality_S_ASEMD_4_thermostat/node-meta.json + hash: md5 + md5: 7a7ad349c9a78336911c332df74e0280 + size: 48 + params: + params.yaml: + locality_S_ASEMD_4: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/S/ASEMD_4/metrics_dict.csv + hash: md5 + md5: 779b6b55c6905cc5e2ffdee3a536843a + size: 6160 + - path: nodes/locality/S/ASEMD_4/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/S/ASEMD_4/node-meta.json + hash: md5 + md5: f5fd1f318ede2d514fe648904865c94b + size: 48 + - path: nodes/locality/S/ASEMD_4/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/S/ASEMD_4/trajectory.h5 + hash: md5 + md5: 706f409c8a71bae8ea9436dc372ce7cc + size: 4039136 + - path: nodes/locality/S/ASEMD_4/velocities_cache.json + hash: md5 + md5: ccd57d97356ec69c15f93ef0037dce47 + size: 12382 + locality_S_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_S_ConfigurationSelection_1 + deps: + - path: nodes/locality/S/ASEMD/metrics_dict.csv + hash: md5 + md5: 1da75646251f6cf226454bceb958b68f + size: 6130 + - path: nodes/locality/S/ASEMD/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/S/ASEMD/node-meta.json + hash: md5 + md5: f295373a4c4ba545a87f5846525b0424 + size: 48 + - path: nodes/locality/S/ASEMD/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/S/ASEMD/trajectory.h5 + hash: md5 + md5: ff49b14f5127b80b3cdf18c7be1558bf + size: 4039136 + - path: nodes/locality/S/ASEMD/velocities_cache.json + hash: md5 + md5: 8d9e23d46920f51e7437ccad6689d998 + size: 12382 + params: + params.yaml: + locality_S_ConfigurationSelection_1: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/S/ConfigurationSelection_1/node-meta.json + hash: md5 + md5: f4e8e890384acd9b349d9355134d38d5 + size: 48 + - path: nodes/locality/S/ConfigurationSelection_1/selected_configurations.json + hash: md5 + md5: bb3ecce05d843e82988cb41d5b639429 + size: 107 + locality_S_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_S_CP2KSinglePoint_1 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/S/ConfigurationSelection_1/node-meta.json + hash: md5 + md5: f4e8e890384acd9b349d9355134d38d5 + size: 48 + - path: nodes/locality/S/ConfigurationSelection_1/selected_configurations.json + hash: md5 + md5: bb3ecce05d843e82988cb41d5b639429 + size: 107 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/S/CP2KSinglePoint_1/atoms.h5 + hash: md5 + md5: 0a46998f4dcf8e24989d9431996a496e + size: 259248 + - path: nodes/locality/S/CP2KSinglePoint_1/cp2k + hash: md5 + md5: 19bfe6834fe7aa23a7866baa8fc643b6.dir + size: 21992225 + nfiles: 3 + - path: nodes/locality/S/CP2KSinglePoint_1/node-meta.json + hash: md5 + md5: 2d952d6eec7f55a06f1a32d9b0bdb7a3 + size: 48 + locality_S_ConfigurationSelection_2: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_S_ConfigurationSelection_2 + deps: + - path: nodes/locality/S/ASEMD_1/metrics_dict.csv + hash: md5 + md5: 7575d5bb780f8da337dbedd4d742ac8c + size: 6131 + - path: nodes/locality/S/ASEMD_1/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/S/ASEMD_1/node-meta.json + hash: md5 + md5: e0dddc76ba8941bcf5b5df7032bda5bd + size: 48 + - path: nodes/locality/S/ASEMD_1/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/S/ASEMD_1/trajectory.h5 + hash: md5 + md5: 3d48308554476635b3ce6fc6d93032d7 + size: 4039136 + - path: nodes/locality/S/ASEMD_1/velocities_cache.json + hash: md5 + md5: e775e4a58cb47ff2237df3167cea768e + size: 12382 + params: + params.yaml: + locality_S_ConfigurationSelection_2: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/S/ConfigurationSelection_2/node-meta.json + hash: md5 + md5: bbd239c6946b6d21d9750888cd56b74e + size: 48 + - path: nodes/locality/S/ConfigurationSelection_2/selected_configurations.json + hash: md5 + md5: 52a8767af3cea35779b46ad92dad192b + size: 109 + locality_S_CP2KSinglePoint_2: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_S_CP2KSinglePoint_2 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/S/ConfigurationSelection_2/node-meta.json + hash: md5 + md5: bbd239c6946b6d21d9750888cd56b74e + size: 48 + - path: nodes/locality/S/ConfigurationSelection_2/selected_configurations.json + hash: md5 + md5: 52a8767af3cea35779b46ad92dad192b + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/S/CP2KSinglePoint_2/atoms.h5 + hash: md5 + md5: d2065431f6365e1e01885e2708bda776 + size: 259248 + - path: nodes/locality/S/CP2KSinglePoint_2/cp2k + hash: md5 + md5: c7820e55a086bad149fdf1a088283e58.dir + size: 21991093 + nfiles: 3 + - path: nodes/locality/S/CP2KSinglePoint_2/node-meta.json + hash: md5 + md5: cf60e35cc1783fcca2f53c0d5587c932 + size: 48 + locality_S_ConfigurationSelection_3: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_S_ConfigurationSelection_3 + deps: + - path: nodes/locality/S/ASEMD_2/metrics_dict.csv + hash: md5 + md5: fdd4befe56813722477f082399a6f038 + size: 6125 + - path: nodes/locality/S/ASEMD_2/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/S/ASEMD_2/node-meta.json + hash: md5 + md5: af264dfaa1da220538d4ffac46a95cfc + size: 48 + - path: nodes/locality/S/ASEMD_2/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/S/ASEMD_2/trajectory.h5 + hash: md5 + md5: 2c16de4787682c7536c80cd523b20653 + size: 4039136 + - path: nodes/locality/S/ASEMD_2/velocities_cache.json + hash: md5 + md5: f4e33a74a3b87986af9c8195511607de + size: 12382 + params: + params.yaml: + locality_S_ConfigurationSelection_3: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/S/ConfigurationSelection_3/node-meta.json + hash: md5 + md5: 82259b7f524772e8bb6ed3b8e8be4fe1 + size: 48 + - path: nodes/locality/S/ConfigurationSelection_3/selected_configurations.json + hash: md5 + md5: 18c229a9c0c7eb93667fc87254b50993 + size: 109 + locality_S_CP2KSinglePoint_3: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_S_CP2KSinglePoint_3 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/S/ConfigurationSelection_3/node-meta.json + hash: md5 + md5: 82259b7f524772e8bb6ed3b8e8be4fe1 + size: 48 + - path: nodes/locality/S/ConfigurationSelection_3/selected_configurations.json + hash: md5 + md5: 18c229a9c0c7eb93667fc87254b50993 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/S/CP2KSinglePoint_3/atoms.h5 + hash: md5 + md5: a862976d9f9567c243bc4eb3d36e17c2 + size: 259248 + - path: nodes/locality/S/CP2KSinglePoint_3/cp2k + hash: md5 + md5: 36f7e831a3911122d402dbf5e13fdac0.dir + size: 21996207 + nfiles: 3 + - path: nodes/locality/S/CP2KSinglePoint_3/node-meta.json + hash: md5 + md5: 196e74793fb49b464e75f5d3cf9e81e9 + size: 48 + locality_S_ConfigurationSelection_4: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_S_ConfigurationSelection_4 + deps: + - path: nodes/locality/S/ASEMD_3/metrics_dict.csv + hash: md5 + md5: 72c3d8e26590f1d4e3c0ca66c9b1f0ea + size: 6145 + - path: nodes/locality/S/ASEMD_3/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/S/ASEMD_3/node-meta.json + hash: md5 + md5: 2b94ceeb9e25879dceb0268d6398e94d + size: 48 + - path: nodes/locality/S/ASEMD_3/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/S/ASEMD_3/trajectory.h5 + hash: md5 + md5: 11a9a8c922ca8f2762b3a6d33958e704 + size: 4039136 + - path: nodes/locality/S/ASEMD_3/velocities_cache.json + hash: md5 + md5: 509332e2d4730cec82deea1dfedfdfad + size: 12382 + params: + params.yaml: + locality_S_ConfigurationSelection_4: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/S/ConfigurationSelection_4/node-meta.json + hash: md5 + md5: a218288e0116eb4ddb5c596de8a02da1 + size: 48 + - path: nodes/locality/S/ConfigurationSelection_4/selected_configurations.json + hash: md5 + md5: cebd52cb61f8c714c88871ba8e3eda76 + size: 109 + locality_S_CP2KSinglePoint_4: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_S_CP2KSinglePoint_4 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/S/ConfigurationSelection_4/node-meta.json + hash: md5 + md5: a218288e0116eb4ddb5c596de8a02da1 + size: 48 + - path: nodes/locality/S/ConfigurationSelection_4/selected_configurations.json + hash: md5 + md5: cebd52cb61f8c714c88871ba8e3eda76 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/S/CP2KSinglePoint_4/atoms.h5 + hash: md5 + md5: 4fe89cb3088df4448dd9b0a0ae4393c6 + size: 259248 + - path: nodes/locality/S/CP2KSinglePoint_4/cp2k + hash: md5 + md5: 3310586c9add552fc7f7a28f2bc39b91.dir + size: 21995398 + nfiles: 3 + - path: nodes/locality/S/CP2KSinglePoint_4/node-meta.json + hash: md5 + md5: 5274ea013783958462d175042edc1ff9 + size: 48 + locality_S_ConfigurationSelection_5: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_S_ConfigurationSelection_5 + deps: + - path: nodes/locality/S/ASEMD_4/metrics_dict.csv + hash: md5 + md5: 779b6b55c6905cc5e2ffdee3a536843a + size: 6160 + - path: nodes/locality/S/ASEMD_4/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/S/ASEMD_4/node-meta.json + hash: md5 + md5: f5fd1f318ede2d514fe648904865c94b + size: 48 + - path: nodes/locality/S/ASEMD_4/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/S/ASEMD_4/trajectory.h5 + hash: md5 + md5: 706f409c8a71bae8ea9436dc372ce7cc + size: 4039136 + - path: nodes/locality/S/ASEMD_4/velocities_cache.json + hash: md5 + md5: ccd57d97356ec69c15f93ef0037dce47 + size: 12382 + params: + params.yaml: + locality_S_ConfigurationSelection_5: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/S/ConfigurationSelection_5/node-meta.json + hash: md5 + md5: 2ba20d8a84f3c08a032e2bde3c8070ef + size: 48 + - path: nodes/locality/S/ConfigurationSelection_5/selected_configurations.json + hash: md5 + md5: ce11dcb5c0b73ff976a2ebde0dd097d3 + size: 109 + locality_S_CP2KSinglePoint_5: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_S_CP2KSinglePoint_5 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/S/ConfigurationSelection_5/node-meta.json + hash: md5 + md5: 2ba20d8a84f3c08a032e2bde3c8070ef + size: 48 + - path: nodes/locality/S/ConfigurationSelection_5/selected_configurations.json + hash: md5 + md5: ce11dcb5c0b73ff976a2ebde0dd097d3 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/S/CP2KSinglePoint_5/atoms.h5 + hash: md5 + md5: 220252e6d42cc01f7bbcfb62580233e0 + size: 259248 + - path: nodes/locality/S/CP2KSinglePoint_5/cp2k + hash: md5 + md5: cab267a44fc4e10726c1dc9aa39bf701.dir + size: 21998477 + nfiles: 3 + - path: nodes/locality/S/CP2KSinglePoint_5/node-meta.json + hash: md5 + md5: cb893dace6c2e3f75415ff8f639a25a7 + size: 48 + locality_C_ASEMD_5_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_C_ASEMD_5_checker_list_0 + --meta-only + params: + params.yaml: + locality_C_ASEMD_5_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_C_ASEMD_5.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_C_ASEMD_5_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_5_checker_list_0/node-meta.json + hash: md5 + md5: 1018cc9e1c465286bf458cd4b798191d + size: 48 + locality_C_ASEMD_5_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_C_ASEMD_5_constraint_list_0 + --meta-only + params: + params.yaml: + locality_C_ASEMD_5_constraint_list_0: + atom_id: 0 + atom_type: C + radius: 7 + zntrack.json: + locality_C_ASEMD_5.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_C_ASEMD_5_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_5_constraint_list_0/node-meta.json + hash: md5 + md5: cff8cb03ea2d6ee7ac982edb757d562e + size: 48 + locality_C_ASEMD_5_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_C_ASEMD_5_thermostat + --meta-only + params: + params.yaml: + locality_C_ASEMD_5_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_C_ASEMD_5.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_C_ASEMD_5_thermostat + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_5_thermostat/node-meta.json + hash: md5 + md5: 53dee4581561b6e84e6930f287c504a5 + size: 48 + locality_C_ASEMD_5: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_5 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/C/locality_C_ASEMD_5_checker_list_0/node-meta.json + hash: md5 + md5: 1018cc9e1c465286bf458cd4b798191d + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_5_constraint_list_0/node-meta.json + hash: md5 + md5: cff8cb03ea2d6ee7ac982edb757d562e + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_5_thermostat/node-meta.json + hash: md5 + md5: 53dee4581561b6e84e6930f287c504a5 + size: 48 + params: + params.yaml: + locality_C_ASEMD_5: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/C/ASEMD_5/metrics_dict.csv + hash: md5 + md5: bf99b70dd0c2a7015918dc0f2247f9b1 + size: 6162 + - path: nodes/locality/C/ASEMD_5/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD_5/node-meta.json + hash: md5 + md5: 2851fcb07e483d1cc48eb298e4f19454 + size: 48 + - path: nodes/locality/C/ASEMD_5/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD_5/trajectory.h5 + hash: md5 + md5: 57b59666ebc86cdb98a764d262787489 + size: 4039136 + - path: nodes/locality/C/ASEMD_5/velocities_cache.json + hash: md5 + md5: 9b1f6bb33fb1f206b4dd4e7beda04c25 + size: 12382 + locality_C_ConfigurationSelection_6: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_C_ConfigurationSelection_6 + deps: + - path: nodes/locality/C/ASEMD_5/metrics_dict.csv + hash: md5 + md5: bf99b70dd0c2a7015918dc0f2247f9b1 + size: 6162 + - path: nodes/locality/C/ASEMD_5/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD_5/node-meta.json + hash: md5 + md5: 2851fcb07e483d1cc48eb298e4f19454 + size: 48 + - path: nodes/locality/C/ASEMD_5/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD_5/trajectory.h5 + hash: md5 + md5: 57b59666ebc86cdb98a764d262787489 + size: 4039136 + - path: nodes/locality/C/ASEMD_5/velocities_cache.json + hash: md5 + md5: 9b1f6bb33fb1f206b4dd4e7beda04c25 + size: 12382 + params: + params.yaml: + locality_C_ConfigurationSelection_6: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/C/ConfigurationSelection_6/node-meta.json + hash: md5 + md5: a04d35557a9838fc6f6f10c2d925f131 + size: 48 + - path: nodes/locality/C/ConfigurationSelection_6/selected_configurations.json + hash: md5 + md5: aad77592abfe465a589a073d92557555 + size: 109 + locality_C_CP2KSinglePoint_6: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_6 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/C/ConfigurationSelection_6/node-meta.json + hash: md5 + md5: a04d35557a9838fc6f6f10c2d925f131 + size: 48 + - path: nodes/locality/C/ConfigurationSelection_6/selected_configurations.json + hash: md5 + md5: aad77592abfe465a589a073d92557555 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/C/CP2KSinglePoint_6/atoms.h5 + hash: md5 + md5: 52f87a1480db535ab3584ff045cb6905 + size: 259248 + - path: nodes/locality/C/CP2KSinglePoint_6/cp2k + hash: md5 + md5: 05b6107cb0345b9016d72b52bd88c75f.dir + size: 21980801 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint_6/node-meta.json + hash: md5 + md5: f2cefc5ba1229c9e16f66cfaab1a7a47 + size: 48 + locality_C_ASEMD_6_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_C_ASEMD_6_checker_list_0 + --meta-only + params: + params.yaml: + locality_C_ASEMD_6_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_C_ASEMD_6.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_C_ASEMD_6_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_6_checker_list_0/node-meta.json + hash: md5 + md5: 533eec711044071841ad38e4c1a7d61a + size: 48 + locality_C_ASEMD_6_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_C_ASEMD_6_constraint_list_0 + --meta-only + params: + params.yaml: + locality_C_ASEMD_6_constraint_list_0: + atom_id: 0 + atom_type: C + radius: 8 + zntrack.json: + locality_C_ASEMD_6.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_C_ASEMD_6_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_6_constraint_list_0/node-meta.json + hash: md5 + md5: 2d5c1e3a4c74eb57e112bdc1cde37aba + size: 48 + locality_C_ASEMD_6_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_C_ASEMD_6_thermostat + --meta-only + params: + params.yaml: + locality_C_ASEMD_6_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_C_ASEMD_6.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_C_ASEMD_6_thermostat + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_6_thermostat/node-meta.json + hash: md5 + md5: e28c8ebfe2728218dc32ab92c267a16f + size: 48 + locality_C_ASEMD_6: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_6 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/C/locality_C_ASEMD_6_checker_list_0/node-meta.json + hash: md5 + md5: 533eec711044071841ad38e4c1a7d61a + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_6_constraint_list_0/node-meta.json + hash: md5 + md5: 2d5c1e3a4c74eb57e112bdc1cde37aba + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_6_thermostat/node-meta.json + hash: md5 + md5: e28c8ebfe2728218dc32ab92c267a16f + size: 48 + params: + params.yaml: + locality_C_ASEMD_6: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/C/ASEMD_6/metrics_dict.csv + hash: md5 + md5: c8b9c57f75a615a2209374167dc9a936 + size: 6169 + - path: nodes/locality/C/ASEMD_6/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD_6/node-meta.json + hash: md5 + md5: cdb243fd9b0a4378fcf7331cd23cee78 + size: 48 + - path: nodes/locality/C/ASEMD_6/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD_6/trajectory.h5 + hash: md5 + md5: d72b3dbff1ad480f3074b83e6c31111e + size: 4039136 + - path: nodes/locality/C/ASEMD_6/velocities_cache.json + hash: md5 + md5: 578e28aed235cb6ba146dd7e0329887c + size: 12382 + locality_C_ConfigurationSelection_7: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_C_ConfigurationSelection_7 + deps: + - path: nodes/locality/C/ASEMD_6/metrics_dict.csv + hash: md5 + md5: c8b9c57f75a615a2209374167dc9a936 + size: 6169 + - path: nodes/locality/C/ASEMD_6/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD_6/node-meta.json + hash: md5 + md5: cdb243fd9b0a4378fcf7331cd23cee78 + size: 48 + - path: nodes/locality/C/ASEMD_6/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD_6/trajectory.h5 + hash: md5 + md5: d72b3dbff1ad480f3074b83e6c31111e + size: 4039136 + - path: nodes/locality/C/ASEMD_6/velocities_cache.json + hash: md5 + md5: 578e28aed235cb6ba146dd7e0329887c + size: 12382 + params: + params.yaml: + locality_C_ConfigurationSelection_7: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/C/ConfigurationSelection_7/node-meta.json + hash: md5 + md5: ba7005c0520f654ccedfd820583e0c56 + size: 48 + - path: nodes/locality/C/ConfigurationSelection_7/selected_configurations.json + hash: md5 + md5: 342ab049a2c6c11fed05d351c1c44718 + size: 109 + locality_C_CP2KSinglePoint_7: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_7 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/C/ConfigurationSelection_7/node-meta.json + hash: md5 + md5: ba7005c0520f654ccedfd820583e0c56 + size: 48 + - path: nodes/locality/C/ConfigurationSelection_7/selected_configurations.json + hash: md5 + md5: 342ab049a2c6c11fed05d351c1c44718 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/C/CP2KSinglePoint_7/atoms.h5 + hash: md5 + md5: 7cb0c421df3049949383c275558f80ac + size: 259248 + - path: nodes/locality/C/CP2KSinglePoint_7/cp2k + hash: md5 + md5: ac747133b04299fe82e12448ccdddeba.dir + size: 21975358 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint_7/node-meta.json + hash: md5 + md5: 6234be71e7c5da2cf84c6869eb1accd2 + size: 48 + locality_H_ASEMD_5_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_H_ASEMD_5_checker_list_0 + --meta-only + params: + params.yaml: + locality_H_ASEMD_5_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_H_ASEMD_5.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_H_ASEMD_5_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_5_checker_list_0/node-meta.json + hash: md5 + md5: b256793db55aa1d056be926e6f7ad4eb + size: 48 + locality_H_ASEMD_5_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_H_ASEMD_5_constraint_list_0 + --meta-only + params: + params.yaml: + locality_H_ASEMD_5_constraint_list_0: + atom_id: 0 + atom_type: H + radius: 7 + zntrack.json: + locality_H_ASEMD_5.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_H_ASEMD_5_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_5_constraint_list_0/node-meta.json + hash: md5 + md5: b142e3c413d382d6d4e313763dfb3495 + size: 48 + locality_H_ASEMD_5_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_H_ASEMD_5_thermostat + --meta-only + params: + params.yaml: + locality_H_ASEMD_5_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_H_ASEMD_5.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_H_ASEMD_5_thermostat + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_5_thermostat/node-meta.json + hash: md5 + md5: a65b867c032aa53a3f8b247fdb966ebd + size: 48 + locality_H_ASEMD_5: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_5 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/H/locality_H_ASEMD_5_checker_list_0/node-meta.json + hash: md5 + md5: b256793db55aa1d056be926e6f7ad4eb + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_5_constraint_list_0/node-meta.json + hash: md5 + md5: b142e3c413d382d6d4e313763dfb3495 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_5_thermostat/node-meta.json + hash: md5 + md5: a65b867c032aa53a3f8b247fdb966ebd + size: 48 + params: + params.yaml: + locality_H_ASEMD_5: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/H/ASEMD_5/metrics_dict.csv + hash: md5 + md5: 39e19d0c57cdb5903f2156ba8091fd54 + size: 6147 + - path: nodes/locality/H/ASEMD_5/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/H/ASEMD_5/node-meta.json + hash: md5 + md5: 63b34b29c72da9ffe895591e5adb5804 + size: 48 + - path: nodes/locality/H/ASEMD_5/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/H/ASEMD_5/trajectory.h5 + hash: md5 + md5: 76dffa32c10f8e715525db1c8bcc7df8 + size: 4039136 + - path: nodes/locality/H/ASEMD_5/velocities_cache.json + hash: md5 + md5: 631b05d2e6db2addd4845338ac6d8068 + size: 12382 + locality_H_ConfigurationSelection_6: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_H_ConfigurationSelection_6 + deps: + - path: nodes/locality/H/ASEMD_5/metrics_dict.csv + hash: md5 + md5: 39e19d0c57cdb5903f2156ba8091fd54 + size: 6147 + - path: nodes/locality/H/ASEMD_5/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/H/ASEMD_5/node-meta.json + hash: md5 + md5: 63b34b29c72da9ffe895591e5adb5804 + size: 48 + - path: nodes/locality/H/ASEMD_5/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/H/ASEMD_5/trajectory.h5 + hash: md5 + md5: 76dffa32c10f8e715525db1c8bcc7df8 + size: 4039136 + - path: nodes/locality/H/ASEMD_5/velocities_cache.json + hash: md5 + md5: 631b05d2e6db2addd4845338ac6d8068 + size: 12382 + params: + params.yaml: + locality_H_ConfigurationSelection_6: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/H/ConfigurationSelection_6/node-meta.json + hash: md5 + md5: 0db7ca7da26363fcf138029f342ce712 + size: 48 + - path: nodes/locality/H/ConfigurationSelection_6/selected_configurations.json + hash: md5 + md5: aad77592abfe465a589a073d92557555 + size: 109 + locality_H_CP2KSinglePoint_6: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_6 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/H/ConfigurationSelection_6/node-meta.json + hash: md5 + md5: 0db7ca7da26363fcf138029f342ce712 + size: 48 + - path: nodes/locality/H/ConfigurationSelection_6/selected_configurations.json + hash: md5 + md5: aad77592abfe465a589a073d92557555 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/H/CP2KSinglePoint_6/atoms.h5 + hash: md5 + md5: 1d28f74a4aebb955c1bd636cc1264eff + size: 259248 + - path: nodes/locality/H/CP2KSinglePoint_6/cp2k + hash: md5 + md5: 79ec3d71e6a9f7c74bcc2b05cfe1740f.dir + size: 21989295 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint_6/node-meta.json + hash: md5 + md5: a2e9de2ff641edc9396f39ae032d2df5 + size: 48 + locality_H_ASEMD_6_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_H_ASEMD_6_checker_list_0 + --meta-only + params: + params.yaml: + locality_H_ASEMD_6_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_H_ASEMD_6.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_H_ASEMD_6_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_6_checker_list_0/node-meta.json + hash: md5 + md5: f0f8c32b647dfdf1465fb81b5d7ad1a0 + size: 48 + locality_H_ASEMD_6_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_H_ASEMD_6_constraint_list_0 + --meta-only + params: + params.yaml: + locality_H_ASEMD_6_constraint_list_0: + atom_id: 0 + atom_type: H + radius: 8 + zntrack.json: + locality_H_ASEMD_6.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_H_ASEMD_6_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_6_constraint_list_0/node-meta.json + hash: md5 + md5: 36da8c51fed44227effc9cbe080aeadb + size: 48 + locality_H_ASEMD_6_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_H_ASEMD_6_thermostat + --meta-only + params: + params.yaml: + locality_H_ASEMD_6_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_H_ASEMD_6.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_H_ASEMD_6_thermostat + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_6_thermostat/node-meta.json + hash: md5 + md5: 65de45ba1ad868c7d5f168cb3ea7c012 + size: 48 + locality_H_ASEMD_6: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_6 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/H/locality_H_ASEMD_6_checker_list_0/node-meta.json + hash: md5 + md5: f0f8c32b647dfdf1465fb81b5d7ad1a0 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_6_constraint_list_0/node-meta.json + hash: md5 + md5: 36da8c51fed44227effc9cbe080aeadb + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_6_thermostat/node-meta.json + hash: md5 + md5: 65de45ba1ad868c7d5f168cb3ea7c012 + size: 48 + params: + params.yaml: + locality_H_ASEMD_6: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/H/ASEMD_6/metrics_dict.csv + hash: md5 + md5: 3159253e2255f1ee91ba5e999386db5a + size: 6186 + - path: nodes/locality/H/ASEMD_6/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/H/ASEMD_6/node-meta.json + hash: md5 + md5: 5ae04c08b3ba26c0c5767d1005ff64eb + size: 48 + - path: nodes/locality/H/ASEMD_6/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/H/ASEMD_6/trajectory.h5 + hash: md5 + md5: e729ae5f5498f4950d40ee35c50107a1 + size: 4039136 + - path: nodes/locality/H/ASEMD_6/velocities_cache.json + hash: md5 + md5: 0003dcae964c6bec1e2e7e69f01a5597 + size: 12382 + locality_H_ConfigurationSelection_7: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_H_ConfigurationSelection_7 + deps: + - path: nodes/locality/H/ASEMD_6/metrics_dict.csv + hash: md5 + md5: 3159253e2255f1ee91ba5e999386db5a + size: 6186 + - path: nodes/locality/H/ASEMD_6/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/H/ASEMD_6/node-meta.json + hash: md5 + md5: 5ae04c08b3ba26c0c5767d1005ff64eb + size: 48 + - path: nodes/locality/H/ASEMD_6/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/H/ASEMD_6/trajectory.h5 + hash: md5 + md5: e729ae5f5498f4950d40ee35c50107a1 + size: 4039136 + - path: nodes/locality/H/ASEMD_6/velocities_cache.json + hash: md5 + md5: 0003dcae964c6bec1e2e7e69f01a5597 + size: 12382 + params: + params.yaml: + locality_H_ConfigurationSelection_7: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/H/ConfigurationSelection_7/node-meta.json + hash: md5 + md5: 8f2267b5587eddd1a5018ee863c091cf + size: 48 + - path: nodes/locality/H/ConfigurationSelection_7/selected_configurations.json + hash: md5 + md5: 342ab049a2c6c11fed05d351c1c44718 + size: 109 + locality_H_CP2KSinglePoint_7: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_7 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/H/ConfigurationSelection_7/node-meta.json + hash: md5 + md5: 8f2267b5587eddd1a5018ee863c091cf + size: 48 + - path: nodes/locality/H/ConfigurationSelection_7/selected_configurations.json + hash: md5 + md5: 342ab049a2c6c11fed05d351c1c44718 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/H/CP2KSinglePoint_7/atoms.h5 + hash: md5 + md5: c32469817feb81a242a3bf1ae4780820 + size: 259248 + - path: nodes/locality/H/CP2KSinglePoint_7/cp2k + hash: md5 + md5: 46a5dcc8efd45764f6d8b029bc197058.dir + size: 21977626 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint_7/node-meta.json + hash: md5 + md5: 1ad0a1b029441aa282cdab7f27920471 + size: 48 + locality_O_ASEMD_5_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_O_ASEMD_5_checker_list_0 + --meta-only + params: + params.yaml: + locality_O_ASEMD_5_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_O_ASEMD_5.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_O_ASEMD_5_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_5_checker_list_0/node-meta.json + hash: md5 + md5: 1173c80e0fcec7a640fcf032d29e61c6 + size: 48 + locality_O_ASEMD_5_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_O_ASEMD_5_constraint_list_0 + --meta-only + params: + params.yaml: + locality_O_ASEMD_5_constraint_list_0: + atom_id: 0 + atom_type: O + radius: 7 + zntrack.json: + locality_O_ASEMD_5.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_O_ASEMD_5_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_5_constraint_list_0/node-meta.json + hash: md5 + md5: cb8813157d4d734c41b3cb9fdfc1f34f + size: 48 + locality_O_ASEMD_5_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_O_ASEMD_5_thermostat + --meta-only + params: + params.yaml: + locality_O_ASEMD_5_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_O_ASEMD_5.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_O_ASEMD_5_thermostat + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_5_thermostat/node-meta.json + hash: md5 + md5: a0822297ff1c764c3c1619c80bf99c82 + size: 48 + locality_O_ASEMD_5: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_O_ASEMD_5 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/O/locality_O_ASEMD_5_checker_list_0/node-meta.json + hash: md5 + md5: 1173c80e0fcec7a640fcf032d29e61c6 + size: 48 + - path: nodes/locality/O/locality_O_ASEMD_5_constraint_list_0/node-meta.json + hash: md5 + md5: cb8813157d4d734c41b3cb9fdfc1f34f + size: 48 + - path: nodes/locality/O/locality_O_ASEMD_5_thermostat/node-meta.json + hash: md5 + md5: a0822297ff1c764c3c1619c80bf99c82 + size: 48 + params: + params.yaml: + locality_O_ASEMD_5: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/O/ASEMD_5/metrics_dict.csv + hash: md5 + md5: 3637ba6a7f4e7c85f3db2bdb02c5201f + size: 6139 + - path: nodes/locality/O/ASEMD_5/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/O/ASEMD_5/node-meta.json + hash: md5 + md5: 0e5ee894090a1036e43bd9504223d136 + size: 48 + - path: nodes/locality/O/ASEMD_5/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/O/ASEMD_5/trajectory.h5 + hash: md5 + md5: d0cb3d0e149430f60872d36bc6aa0d9f + size: 4039136 + - path: nodes/locality/O/ASEMD_5/velocities_cache.json + hash: md5 + md5: 8d2c5f843acbbc8851e607b350899330 + size: 12382 + locality_O_ConfigurationSelection_6: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_O_ConfigurationSelection_6 + deps: + - path: nodes/locality/O/ASEMD_5/metrics_dict.csv + hash: md5 + md5: 3637ba6a7f4e7c85f3db2bdb02c5201f + size: 6139 + - path: nodes/locality/O/ASEMD_5/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/O/ASEMD_5/node-meta.json + hash: md5 + md5: 0e5ee894090a1036e43bd9504223d136 + size: 48 + - path: nodes/locality/O/ASEMD_5/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/O/ASEMD_5/trajectory.h5 + hash: md5 + md5: d0cb3d0e149430f60872d36bc6aa0d9f + size: 4039136 + - path: nodes/locality/O/ASEMD_5/velocities_cache.json + hash: md5 + md5: 8d2c5f843acbbc8851e607b350899330 + size: 12382 + params: + params.yaml: + locality_O_ConfigurationSelection_6: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/O/ConfigurationSelection_6/node-meta.json + hash: md5 + md5: 26b057761150dd1ccf4ec89381c2f670 + size: 48 + - path: nodes/locality/O/ConfigurationSelection_6/selected_configurations.json + hash: md5 + md5: aad77592abfe465a589a073d92557555 + size: 109 + locality_O_CP2KSinglePoint_6: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_O_CP2KSinglePoint_6 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/O/ConfigurationSelection_6/node-meta.json + hash: md5 + md5: 26b057761150dd1ccf4ec89381c2f670 + size: 48 + - path: nodes/locality/O/ConfigurationSelection_6/selected_configurations.json + hash: md5 + md5: aad77592abfe465a589a073d92557555 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/O/CP2KSinglePoint_6/atoms.h5 + hash: md5 + md5: 513e1585e08faa644404b960fa9e6f5b + size: 259248 + - path: nodes/locality/O/CP2KSinglePoint_6/cp2k + hash: md5 + md5: 50d2748400f494950c84f34ba07a1cea.dir + size: 21984438 + nfiles: 3 + - path: nodes/locality/O/CP2KSinglePoint_6/node-meta.json + hash: md5 + md5: 990874937dbd63cafbcd26ae3d769387 + size: 48 + locality_O_ASEMD_6_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_O_ASEMD_6_checker_list_0 + --meta-only + params: + params.yaml: + locality_O_ASEMD_6_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_O_ASEMD_6.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_O_ASEMD_6_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_6_checker_list_0/node-meta.json + hash: md5 + md5: f54e39dcbd109ff80915f8e7b56f039b + size: 48 + locality_O_ASEMD_6_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_O_ASEMD_6_constraint_list_0 + --meta-only + params: + params.yaml: + locality_O_ASEMD_6_constraint_list_0: + atom_id: 0 + atom_type: O + radius: 8 + zntrack.json: + locality_O_ASEMD_6.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_O_ASEMD_6_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_6_constraint_list_0/node-meta.json + hash: md5 + md5: 3b1e3835a20013f05149f2bc5871d8a8 + size: 48 + locality_O_ASEMD_6_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_O_ASEMD_6_thermostat + --meta-only + params: + params.yaml: + locality_O_ASEMD_6_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_O_ASEMD_6.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_O_ASEMD_6_thermostat + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_6_thermostat/node-meta.json + hash: md5 + md5: 6ae3f4fd94d59196d26a266ee89e5068 + size: 48 + locality_O_ASEMD_6: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_O_ASEMD_6 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/O/locality_O_ASEMD_6_checker_list_0/node-meta.json + hash: md5 + md5: f54e39dcbd109ff80915f8e7b56f039b + size: 48 + - path: nodes/locality/O/locality_O_ASEMD_6_constraint_list_0/node-meta.json + hash: md5 + md5: 3b1e3835a20013f05149f2bc5871d8a8 + size: 48 + - path: nodes/locality/O/locality_O_ASEMD_6_thermostat/node-meta.json + hash: md5 + md5: 6ae3f4fd94d59196d26a266ee89e5068 + size: 48 + params: + params.yaml: + locality_O_ASEMD_6: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/O/ASEMD_6/metrics_dict.csv + hash: md5 + md5: 1dfd6f69058218c65d68d38ff660579a + size: 6180 + - path: nodes/locality/O/ASEMD_6/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/O/ASEMD_6/node-meta.json + hash: md5 + md5: 6a3b73ab82d0b4e3f422f1905c033889 + size: 48 + - path: nodes/locality/O/ASEMD_6/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/O/ASEMD_6/trajectory.h5 + hash: md5 + md5: d8dc83002962f5328936e095e9297ab2 + size: 4039136 + - path: nodes/locality/O/ASEMD_6/velocities_cache.json + hash: md5 + md5: a30521ba44f7d01097e95433eebb9689 + size: 12382 + locality_O_ConfigurationSelection_7: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_O_ConfigurationSelection_7 + deps: + - path: nodes/locality/O/ASEMD_6/metrics_dict.csv + hash: md5 + md5: 1dfd6f69058218c65d68d38ff660579a + size: 6180 + - path: nodes/locality/O/ASEMD_6/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/O/ASEMD_6/node-meta.json + hash: md5 + md5: 6a3b73ab82d0b4e3f422f1905c033889 + size: 48 + - path: nodes/locality/O/ASEMD_6/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/O/ASEMD_6/trajectory.h5 + hash: md5 + md5: d8dc83002962f5328936e095e9297ab2 + size: 4039136 + - path: nodes/locality/O/ASEMD_6/velocities_cache.json + hash: md5 + md5: a30521ba44f7d01097e95433eebb9689 + size: 12382 + params: + params.yaml: + locality_O_ConfigurationSelection_7: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/O/ConfigurationSelection_7/node-meta.json + hash: md5 + md5: 331c294612bc0ba51c5eabc76973e815 + size: 48 + - path: nodes/locality/O/ConfigurationSelection_7/selected_configurations.json + hash: md5 + md5: 342ab049a2c6c11fed05d351c1c44718 + size: 109 + locality_O_CP2KSinglePoint_7: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_O_CP2KSinglePoint_7 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/O/ConfigurationSelection_7/node-meta.json + hash: md5 + md5: 331c294612bc0ba51c5eabc76973e815 + size: 48 + - path: nodes/locality/O/ConfigurationSelection_7/selected_configurations.json + hash: md5 + md5: 342ab049a2c6c11fed05d351c1c44718 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/O/CP2KSinglePoint_7/atoms.h5 + hash: md5 + md5: e184b554462abd8667d3817d0d26be35 + size: 259248 + - path: nodes/locality/O/CP2KSinglePoint_7/cp2k + hash: md5 + md5: 1cd85dd6927da10b61d7baede024648b.dir + size: 21978194 + nfiles: 3 + - path: nodes/locality/O/CP2KSinglePoint_7/node-meta.json + hash: md5 + md5: ee20abe13ebb6a15cdcd66cecf60c901 + size: 48 + locality_S_ASEMD_5_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_S_ASEMD_5_checker_list_0 + --meta-only + params: + params.yaml: + locality_S_ASEMD_5_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_S_ASEMD_5.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_S_ASEMD_5_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_5_checker_list_0/node-meta.json + hash: md5 + md5: 038f1023dd0783db6ba054baaa837286 + size: 48 + locality_S_ASEMD_5_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_S_ASEMD_5_constraint_list_0 + --meta-only + params: + params.yaml: + locality_S_ASEMD_5_constraint_list_0: + atom_id: 0 + atom_type: S + radius: 7 + zntrack.json: + locality_S_ASEMD_5.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_S_ASEMD_5_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_5_constraint_list_0/node-meta.json + hash: md5 + md5: ba014fecaeda5980b0a1100b6cfc37de + size: 48 + locality_S_ASEMD_5_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_S_ASEMD_5_thermostat + --meta-only + params: + params.yaml: + locality_S_ASEMD_5_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_S_ASEMD_5.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_S_ASEMD_5_thermostat + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_5_thermostat/node-meta.json + hash: md5 + md5: 8b552cafc401e5f2d5f9a6d0461f09ee + size: 48 + locality_S_ASEMD_5: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_S_ASEMD_5 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/S/locality_S_ASEMD_5_checker_list_0/node-meta.json + hash: md5 + md5: 038f1023dd0783db6ba054baaa837286 + size: 48 + - path: nodes/locality/S/locality_S_ASEMD_5_constraint_list_0/node-meta.json + hash: md5 + md5: ba014fecaeda5980b0a1100b6cfc37de + size: 48 + - path: nodes/locality/S/locality_S_ASEMD_5_thermostat/node-meta.json + hash: md5 + md5: 8b552cafc401e5f2d5f9a6d0461f09ee + size: 48 + params: + params.yaml: + locality_S_ASEMD_5: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/S/ASEMD_5/metrics_dict.csv + hash: md5 + md5: 246fc3234cc2f1b2a7cac450d0760741 + size: 6155 + - path: nodes/locality/S/ASEMD_5/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/S/ASEMD_5/node-meta.json + hash: md5 + md5: c78e0356d1ac0430003f90710f7bed2d + size: 48 + - path: nodes/locality/S/ASEMD_5/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/S/ASEMD_5/trajectory.h5 + hash: md5 + md5: aa836e93662daef3aadbd46af446cc3e + size: 4039136 + - path: nodes/locality/S/ASEMD_5/velocities_cache.json + hash: md5 + md5: 1138821547c7483ebdba6d6b949b8e88 + size: 12382 + locality_S_ConfigurationSelection_6: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_S_ConfigurationSelection_6 + deps: + - path: nodes/locality/S/ASEMD_5/metrics_dict.csv + hash: md5 + md5: 246fc3234cc2f1b2a7cac450d0760741 + size: 6155 + - path: nodes/locality/S/ASEMD_5/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/S/ASEMD_5/node-meta.json + hash: md5 + md5: c78e0356d1ac0430003f90710f7bed2d + size: 48 + - path: nodes/locality/S/ASEMD_5/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/S/ASEMD_5/trajectory.h5 + hash: md5 + md5: aa836e93662daef3aadbd46af446cc3e + size: 4039136 + - path: nodes/locality/S/ASEMD_5/velocities_cache.json + hash: md5 + md5: 1138821547c7483ebdba6d6b949b8e88 + size: 12382 + params: + params.yaml: + locality_S_ConfigurationSelection_6: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/S/ConfigurationSelection_6/node-meta.json + hash: md5 + md5: acaef101518fb64fc1ea12de49ee0de1 + size: 48 + - path: nodes/locality/S/ConfigurationSelection_6/selected_configurations.json + hash: md5 + md5: aad77592abfe465a589a073d92557555 + size: 109 + locality_S_CP2KSinglePoint_6: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_S_CP2KSinglePoint_6 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/S/ConfigurationSelection_6/node-meta.json + hash: md5 + md5: acaef101518fb64fc1ea12de49ee0de1 + size: 48 + - path: nodes/locality/S/ConfigurationSelection_6/selected_configurations.json + hash: md5 + md5: aad77592abfe465a589a073d92557555 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/S/CP2KSinglePoint_6/atoms.h5 + hash: md5 + md5: 74c88d58e8cf314bd3d40f065c22893f + size: 259248 + - path: nodes/locality/S/CP2KSinglePoint_6/cp2k + hash: md5 + md5: 985adf887c1b635535f7003dcc0c4c25.dir + size: 21990690 + nfiles: 3 + - path: nodes/locality/S/CP2KSinglePoint_6/node-meta.json + hash: md5 + md5: 90151ed7cb2dc0901dd0a576e7d699c0 + size: 48 + locality_S_ASEMD_6_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_S_ASEMD_6_checker_list_0 + --meta-only + params: + params.yaml: + locality_S_ASEMD_6_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_S_ASEMD_6.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_S_ASEMD_6_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_6_checker_list_0/node-meta.json + hash: md5 + md5: c9d21ce0cc6da22834399a19d41f02ed + size: 48 + locality_S_ASEMD_6_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_S_ASEMD_6_constraint_list_0 + --meta-only + params: + params.yaml: + locality_S_ASEMD_6_constraint_list_0: + atom_id: 0 + atom_type: S + radius: 8 + zntrack.json: + locality_S_ASEMD_6.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_S_ASEMD_6_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_6_constraint_list_0/node-meta.json + hash: md5 + md5: e5aa50bf25ad53bf78ba1eb854de3b8f + size: 48 + locality_S_ASEMD_6_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_S_ASEMD_6_thermostat + --meta-only + params: + params.yaml: + locality_S_ASEMD_6_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_S_ASEMD_6.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_S_ASEMD_6_thermostat + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_6_thermostat/node-meta.json + hash: md5 + md5: 54d70ba83a6c6421653adc39c4d5df76 + size: 48 + locality_S_ASEMD_6: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_S_ASEMD_6 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/S/locality_S_ASEMD_6_checker_list_0/node-meta.json + hash: md5 + md5: c9d21ce0cc6da22834399a19d41f02ed + size: 48 + - path: nodes/locality/S/locality_S_ASEMD_6_constraint_list_0/node-meta.json + hash: md5 + md5: e5aa50bf25ad53bf78ba1eb854de3b8f + size: 48 + - path: nodes/locality/S/locality_S_ASEMD_6_thermostat/node-meta.json + hash: md5 + md5: 54d70ba83a6c6421653adc39c4d5df76 + size: 48 + params: + params.yaml: + locality_S_ASEMD_6: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/S/ASEMD_6/metrics_dict.csv + hash: md5 + md5: 06801c15c516caf073b9d48b3c66d7f7 + size: 6174 + - path: nodes/locality/S/ASEMD_6/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/S/ASEMD_6/node-meta.json + hash: md5 + md5: 2a08f2e4eeffc192f8d1764cffb4e1d3 + size: 48 + - path: nodes/locality/S/ASEMD_6/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/S/ASEMD_6/trajectory.h5 + hash: md5 + md5: bc1c8188872ec0c1e8c6addd17f14c12 + size: 4039136 + - path: nodes/locality/S/ASEMD_6/velocities_cache.json + hash: md5 + md5: 723516419aef345f593a5523ad86dd5a + size: 12382 + locality_S_ConfigurationSelection_7: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_S_ConfigurationSelection_7 + deps: + - path: nodes/locality/S/ASEMD_6/metrics_dict.csv + hash: md5 + md5: 06801c15c516caf073b9d48b3c66d7f7 + size: 6174 + - path: nodes/locality/S/ASEMD_6/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/S/ASEMD_6/node-meta.json + hash: md5 + md5: 2a08f2e4eeffc192f8d1764cffb4e1d3 + size: 48 + - path: nodes/locality/S/ASEMD_6/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/S/ASEMD_6/trajectory.h5 + hash: md5 + md5: bc1c8188872ec0c1e8c6addd17f14c12 + size: 4039136 + - path: nodes/locality/S/ASEMD_6/velocities_cache.json + hash: md5 + md5: 723516419aef345f593a5523ad86dd5a + size: 12382 + params: + params.yaml: + locality_S_ConfigurationSelection_7: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/S/ConfigurationSelection_7/node-meta.json + hash: md5 + md5: 717a4882e376822f37f63550884224ff + size: 48 + - path: nodes/locality/S/ConfigurationSelection_7/selected_configurations.json + hash: md5 + md5: 342ab049a2c6c11fed05d351c1c44718 + size: 109 + locality_S_CP2KSinglePoint_7: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_S_CP2KSinglePoint_7 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/S/ConfigurationSelection_7/node-meta.json + hash: md5 + md5: 717a4882e376822f37f63550884224ff + size: 48 + - path: nodes/locality/S/ConfigurationSelection_7/selected_configurations.json + hash: md5 + md5: 342ab049a2c6c11fed05d351c1c44718 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/S/CP2KSinglePoint_7/atoms.h5 + hash: md5 + md5: 4986b72829157fc323c15c0978f5b58c + size: 259248 + - path: nodes/locality/S/CP2KSinglePoint_7/cp2k + hash: md5 + md5: 2d073915d8a40f8433bbcf7eb8733767.dir + size: 21992960 + nfiles: 3 + - path: nodes/locality/S/CP2KSinglePoint_7/node-meta.json + hash: md5 + md5: 6fc88c18691e299173e3fb9117f580ef + size: 48 + locality_C_ASEMD_7_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_C_ASEMD_7_checker_list_0 + --meta-only + params: + params.yaml: + locality_C_ASEMD_7_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_C_ASEMD_7.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_C_ASEMD_7_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_7_checker_list_0/node-meta.json + hash: md5 + md5: aec5e42452fc7dae323a557f158cbdfc + size: 48 + locality_C_ASEMD_7_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_C_ASEMD_7_constraint_list_0 + --meta-only + params: + params.yaml: + locality_C_ASEMD_7_constraint_list_0: + atom_id: 0 + atom_type: C + radius: 1 + zntrack.json: + locality_C_ASEMD_7.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_C_ASEMD_7_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_7_constraint_list_0/node-meta.json + hash: md5 + md5: 19b3f3ef72bd23752f3e84215dd33788 + size: 48 + locality_C_ASEMD_7_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_C_ASEMD_7_thermostat + --meta-only + params: + params.yaml: + locality_C_ASEMD_7_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_C_ASEMD_7.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_C_ASEMD_7_thermostat + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_7_thermostat/node-meta.json + hash: md5 + md5: 25512a6241d80a997eb19e26e2242abe + size: 48 + locality_C_ASEMD_7: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_7 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/C/locality_C_ASEMD_7_checker_list_0/node-meta.json + hash: md5 + md5: aec5e42452fc7dae323a557f158cbdfc + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_7_constraint_list_0/node-meta.json + hash: md5 + md5: 19b3f3ef72bd23752f3e84215dd33788 + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_7_thermostat/node-meta.json + hash: md5 + md5: 25512a6241d80a997eb19e26e2242abe + size: 48 + params: + params.yaml: + locality_C_ASEMD_7: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/C/ASEMD_7/metrics_dict.csv + hash: md5 + md5: 9b9e248763858718f54b9d60e30f10f7 + size: 6097 + - path: nodes/locality/C/ASEMD_7/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD_7/node-meta.json + hash: md5 + md5: 82d3c91da1f866c3260c2c580af5fec8 + size: 48 + - path: nodes/locality/C/ASEMD_7/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD_7/trajectory.h5 + hash: md5 + md5: b165e0854e70a8217f80d2e964ebd3a9 + size: 4039136 + - path: nodes/locality/C/ASEMD_7/velocities_cache.json + hash: md5 + md5: 35c2574c28fff367e474ad4b1c4033a2 + size: 12382 + locality_C_ConfigurationSelection_8: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_C_ConfigurationSelection_8 + deps: + - path: nodes/locality/C/ASEMD_7/metrics_dict.csv + hash: md5 + md5: 9b9e248763858718f54b9d60e30f10f7 + size: 6097 + - path: nodes/locality/C/ASEMD_7/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD_7/node-meta.json + hash: md5 + md5: 82d3c91da1f866c3260c2c580af5fec8 + size: 48 + - path: nodes/locality/C/ASEMD_7/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD_7/trajectory.h5 + hash: md5 + md5: b165e0854e70a8217f80d2e964ebd3a9 + size: 4039136 + - path: nodes/locality/C/ASEMD_7/velocities_cache.json + hash: md5 + md5: 35c2574c28fff367e474ad4b1c4033a2 + size: 12382 + params: + params.yaml: + locality_C_ConfigurationSelection_8: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/C/ConfigurationSelection_8/node-meta.json + hash: md5 + md5: b2946ea7c43d387d8c425eaab87ff43b + size: 48 + - path: nodes/locality/C/ConfigurationSelection_8/selected_configurations.json + hash: md5 + md5: 90f29fa8ce645595c03db779f056ffaf + size: 109 + locality_C_CP2KSinglePoint_8: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_8 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/C/ConfigurationSelection_8/node-meta.json + hash: md5 + md5: b2946ea7c43d387d8c425eaab87ff43b + size: 48 + - path: nodes/locality/C/ConfigurationSelection_8/selected_configurations.json + hash: md5 + md5: 90f29fa8ce645595c03db779f056ffaf + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/C/CP2KSinglePoint_8/atoms.h5 + hash: md5 + md5: 638ff6f4a9d184a7242f9e76b7d3914d + size: 259248 + - path: nodes/locality/C/CP2KSinglePoint_8/cp2k + hash: md5 + md5: b07355868e6c0980ad37d98280ee73f5.dir + size: 21991424 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint_8/node-meta.json + hash: md5 + md5: 9f8e5aefe7c7968710213330f9385fec + size: 48 + locality_H_ASEMD_7_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_H_ASEMD_7_checker_list_0 + --meta-only + params: + params.yaml: + locality_H_ASEMD_7_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_H_ASEMD_7.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_H_ASEMD_7_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_7_checker_list_0/node-meta.json + hash: md5 + md5: 06c9fb98d446e7bf88fd304d50d42292 + size: 48 + locality_H_ASEMD_7_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_H_ASEMD_7_constraint_list_0 + --meta-only + params: + params.yaml: + locality_H_ASEMD_7_constraint_list_0: + atom_id: 0 + atom_type: H + radius: 1 + zntrack.json: + locality_H_ASEMD_7.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_H_ASEMD_7_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_7_constraint_list_0/node-meta.json + hash: md5 + md5: 5081cf1022d22e9440f7ab4d069cb668 + size: 48 + locality_H_ASEMD_7_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_H_ASEMD_7_thermostat + --meta-only + params: + params.yaml: + locality_H_ASEMD_7_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_H_ASEMD_7.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_H_ASEMD_7_thermostat + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_7_thermostat/node-meta.json + hash: md5 + md5: c9f91990b65f1f19b7d2c8336b7e0190 + size: 48 + locality_H_ASEMD_7: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_7 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/H/locality_H_ASEMD_7_checker_list_0/node-meta.json + hash: md5 + md5: 06c9fb98d446e7bf88fd304d50d42292 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_7_constraint_list_0/node-meta.json + hash: md5 + md5: 5081cf1022d22e9440f7ab4d069cb668 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_7_thermostat/node-meta.json + hash: md5 + md5: c9f91990b65f1f19b7d2c8336b7e0190 + size: 48 + params: + params.yaml: + locality_H_ASEMD_7: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/H/ASEMD_7/metrics_dict.csv + hash: md5 + md5: 00938279be2b77377c974a8fbd8d96e9 + size: 6111 + - path: nodes/locality/H/ASEMD_7/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/H/ASEMD_7/node-meta.json + hash: md5 + md5: a4d0b124d886beddd7787cd626d828f8 + size: 48 + - path: nodes/locality/H/ASEMD_7/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/H/ASEMD_7/trajectory.h5 + hash: md5 + md5: 1da1aa85b0a06a88541dc3e18fa7a1e4 + size: 4039136 + - path: nodes/locality/H/ASEMD_7/velocities_cache.json + hash: md5 + md5: b116e658b47f1e6c3dd36aa523c918b8 + size: 12382 + locality_H_ConfigurationSelection_8: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_H_ConfigurationSelection_8 + deps: + - path: nodes/locality/H/ASEMD_7/metrics_dict.csv + hash: md5 + md5: 00938279be2b77377c974a8fbd8d96e9 + size: 6111 + - path: nodes/locality/H/ASEMD_7/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/H/ASEMD_7/node-meta.json + hash: md5 + md5: a4d0b124d886beddd7787cd626d828f8 + size: 48 + - path: nodes/locality/H/ASEMD_7/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/H/ASEMD_7/trajectory.h5 + hash: md5 + md5: 1da1aa85b0a06a88541dc3e18fa7a1e4 + size: 4039136 + - path: nodes/locality/H/ASEMD_7/velocities_cache.json + hash: md5 + md5: b116e658b47f1e6c3dd36aa523c918b8 + size: 12382 + params: + params.yaml: + locality_H_ConfigurationSelection_8: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/H/ConfigurationSelection_8/node-meta.json + hash: md5 + md5: 3213a47c08cfdb833bef7fdbde2691cc + size: 48 + - path: nodes/locality/H/ConfigurationSelection_8/selected_configurations.json + hash: md5 + md5: 90f29fa8ce645595c03db779f056ffaf + size: 109 + locality_H_CP2KSinglePoint_8: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_8 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/H/ConfigurationSelection_8/node-meta.json + hash: md5 + md5: 3213a47c08cfdb833bef7fdbde2691cc + size: 48 + - path: nodes/locality/H/ConfigurationSelection_8/selected_configurations.json + hash: md5 + md5: 90f29fa8ce645595c03db779f056ffaf + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/H/CP2KSinglePoint_8/atoms.h5 + hash: md5 + md5: b748faf1fca2d994e9e3949de0168f13 + size: 259248 + - path: nodes/locality/H/CP2KSinglePoint_8/cp2k + hash: md5 + md5: 681ee987bd1171c2f713f501b7f66ec8.dir + size: 21994995 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint_8/node-meta.json + hash: md5 + md5: 74d2f88981c286e27a183c2545333d83 + size: 48 + locality_O_ASEMD_7_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_O_ASEMD_7_checker_list_0 + --meta-only + params: + params.yaml: + locality_O_ASEMD_7_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_O_ASEMD_7.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_O_ASEMD_7_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_7_checker_list_0/node-meta.json + hash: md5 + md5: 4e32d37294f7ed80ad322caf17e32bac + size: 48 + locality_O_ASEMD_7_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_O_ASEMD_7_constraint_list_0 + --meta-only + params: + params.yaml: + locality_O_ASEMD_7_constraint_list_0: + atom_id: 0 + atom_type: O + radius: 1 + zntrack.json: + locality_O_ASEMD_7.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_O_ASEMD_7_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_7_constraint_list_0/node-meta.json + hash: md5 + md5: 9066e672c412cca9ee2b387b287cb4d3 + size: 48 + locality_O_ASEMD_7_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_O_ASEMD_7_thermostat + --meta-only + params: + params.yaml: + locality_O_ASEMD_7_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_O_ASEMD_7.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_O_ASEMD_7_thermostat + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_7_thermostat/node-meta.json + hash: md5 + md5: 25e9cfeb49a1a9d884411c4e5ec3f7af + size: 48 + locality_O_ASEMD_7: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_O_ASEMD_7 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/O/locality_O_ASEMD_7_checker_list_0/node-meta.json + hash: md5 + md5: 4e32d37294f7ed80ad322caf17e32bac + size: 48 + - path: nodes/locality/O/locality_O_ASEMD_7_constraint_list_0/node-meta.json + hash: md5 + md5: 9066e672c412cca9ee2b387b287cb4d3 + size: 48 + - path: nodes/locality/O/locality_O_ASEMD_7_thermostat/node-meta.json + hash: md5 + md5: 25e9cfeb49a1a9d884411c4e5ec3f7af + size: 48 + params: + params.yaml: + locality_O_ASEMD_7: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/O/ASEMD_7/metrics_dict.csv + hash: md5 + md5: b02a843e39cb3fda5ec8946a2555a022 + size: 6119 + - path: nodes/locality/O/ASEMD_7/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/O/ASEMD_7/node-meta.json + hash: md5 + md5: 4d456ebaa4f3d83475154522da658ff1 + size: 48 + - path: nodes/locality/O/ASEMD_7/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/O/ASEMD_7/trajectory.h5 + hash: md5 + md5: 771a0dab3b930791b2d0a22d489ff979 + size: 4039136 + - path: nodes/locality/O/ASEMD_7/velocities_cache.json + hash: md5 + md5: d856de76783131b6649045b55a067788 + size: 12382 + locality_O_ConfigurationSelection_8: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_O_ConfigurationSelection_8 + deps: + - path: nodes/locality/O/ASEMD_7/metrics_dict.csv + hash: md5 + md5: b02a843e39cb3fda5ec8946a2555a022 + size: 6119 + - path: nodes/locality/O/ASEMD_7/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/O/ASEMD_7/node-meta.json + hash: md5 + md5: 4d456ebaa4f3d83475154522da658ff1 + size: 48 + - path: nodes/locality/O/ASEMD_7/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/O/ASEMD_7/trajectory.h5 + hash: md5 + md5: 771a0dab3b930791b2d0a22d489ff979 + size: 4039136 + - path: nodes/locality/O/ASEMD_7/velocities_cache.json + hash: md5 + md5: d856de76783131b6649045b55a067788 + size: 12382 + params: + params.yaml: + locality_O_ConfigurationSelection_8: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/O/ConfigurationSelection_8/node-meta.json + hash: md5 + md5: 22e8bd1946400911d3c44f8935898e87 + size: 48 + - path: nodes/locality/O/ConfigurationSelection_8/selected_configurations.json + hash: md5 + md5: 90f29fa8ce645595c03db779f056ffaf + size: 109 + locality_O_CP2KSinglePoint_8: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_O_CP2KSinglePoint_8 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/O/ConfigurationSelection_8/node-meta.json + hash: md5 + md5: 22e8bd1946400911d3c44f8935898e87 + size: 48 + - path: nodes/locality/O/ConfigurationSelection_8/selected_configurations.json + hash: md5 + md5: 90f29fa8ce645595c03db779f056ffaf + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/O/CP2KSinglePoint_8/atoms.h5 + hash: md5 + md5: 17a6f46940d7c7510e4462a6d30076f2 + size: 259248 + - path: nodes/locality/O/CP2KSinglePoint_8/cp2k + hash: md5 + md5: 2e8753bea06ca502cf7b1a7086f887be.dir + size: 21993112 + nfiles: 3 + - path: nodes/locality/O/CP2KSinglePoint_8/node-meta.json + hash: md5 + md5: 98fa3503bb1f952924b39f5ba0adf3c4 + size: 48 + locality_S_ASEMD_7_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_S_ASEMD_7_checker_list_0 + --meta-only + params: + params.yaml: + locality_S_ASEMD_7_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_S_ASEMD_7.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_S_ASEMD_7_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_7_checker_list_0/node-meta.json + hash: md5 + md5: d3d303c1072e10fa8346a34664da52c7 + size: 48 + locality_S_ASEMD_7_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_S_ASEMD_7_constraint_list_0 + --meta-only + params: + params.yaml: + locality_S_ASEMD_7_constraint_list_0: + atom_id: 0 + atom_type: S + radius: 1 + zntrack.json: + locality_S_ASEMD_7.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_S_ASEMD_7_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_7_constraint_list_0/node-meta.json + hash: md5 + md5: fbf97f541939120141b838f5f0264280 + size: 48 + locality_S_ASEMD_7_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_S_ASEMD_7_thermostat + --meta-only + params: + params.yaml: + locality_S_ASEMD_7_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_S_ASEMD_7.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_S_ASEMD_7_thermostat + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_7_thermostat/node-meta.json + hash: md5 + md5: 85dd5005744343a2c0b1a943884e1c66 + size: 48 + locality_S_ASEMD_7: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_S_ASEMD_7 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/S/locality_S_ASEMD_7_checker_list_0/node-meta.json + hash: md5 + md5: d3d303c1072e10fa8346a34664da52c7 + size: 48 + - path: nodes/locality/S/locality_S_ASEMD_7_constraint_list_0/node-meta.json + hash: md5 + md5: fbf97f541939120141b838f5f0264280 + size: 48 + - path: nodes/locality/S/locality_S_ASEMD_7_thermostat/node-meta.json + hash: md5 + md5: 85dd5005744343a2c0b1a943884e1c66 + size: 48 + params: + params.yaml: + locality_S_ASEMD_7: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/S/ASEMD_7/metrics_dict.csv + hash: md5 + md5: 29081f796dc9936b0af8288ef05f747f + size: 6141 + - path: nodes/locality/S/ASEMD_7/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/S/ASEMD_7/node-meta.json + hash: md5 + md5: d76e349785d0ba38e66427dacc5630ab + size: 48 + - path: nodes/locality/S/ASEMD_7/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/S/ASEMD_7/trajectory.h5 + hash: md5 + md5: df378741ee9f22201a08ac88a990ed93 + size: 4039136 + - path: nodes/locality/S/ASEMD_7/velocities_cache.json + hash: md5 + md5: 2f9860ec5e037edd2fd8dc3fbed68296 + size: 12382 + locality_S_ConfigurationSelection_8: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_S_ConfigurationSelection_8 + deps: + - path: nodes/locality/S/ASEMD_7/metrics_dict.csv + hash: md5 + md5: 29081f796dc9936b0af8288ef05f747f + size: 6141 + - path: nodes/locality/S/ASEMD_7/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/S/ASEMD_7/node-meta.json + hash: md5 + md5: d76e349785d0ba38e66427dacc5630ab + size: 48 + - path: nodes/locality/S/ASEMD_7/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/S/ASEMD_7/trajectory.h5 + hash: md5 + md5: df378741ee9f22201a08ac88a990ed93 + size: 4039136 + - path: nodes/locality/S/ASEMD_7/velocities_cache.json + hash: md5 + md5: 2f9860ec5e037edd2fd8dc3fbed68296 + size: 12382 + params: + params.yaml: + locality_S_ConfigurationSelection_8: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/S/ConfigurationSelection_8/node-meta.json + hash: md5 + md5: 36f7ee5fa4a72e2d2ab08cb70ba10cb0 + size: 48 + - path: nodes/locality/S/ConfigurationSelection_8/selected_configurations.json + hash: md5 + md5: 90f29fa8ce645595c03db779f056ffaf + size: 109 + locality_S_CP2KSinglePoint_8: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_S_CP2KSinglePoint_8 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/S/ConfigurationSelection_8/node-meta.json + hash: md5 + md5: 36f7ee5fa4a72e2d2ab08cb70ba10cb0 + size: 48 + - path: nodes/locality/S/ConfigurationSelection_8/selected_configurations.json + hash: md5 + md5: 90f29fa8ce645595c03db779f056ffaf + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/S/CP2KSinglePoint_8/atoms.h5 + hash: md5 + md5: b5e2d4760ec3aa7f2b70f1bb897b6590 + size: 259248 + - path: nodes/locality/S/CP2KSinglePoint_8/cp2k + hash: md5 + md5: 4e31fe0acd194daf60c97dc012a77950.dir + size: 22004737 + nfiles: 3 + - path: nodes/locality/S/CP2KSinglePoint_8/node-meta.json + hash: md5 + md5: e4959d3e1558534558c7b0b699554d9e + size: 48 + locality_C_AnalyseSingleForceSensitivity: + cmd: zntrack run ipsuite.analysis.sensitivity.AnalyseSingleForceSensitivity --name + locality_C_AnalyseSingleForceSensitivity + deps: + - path: nodes/locality/C/ASEMD/metrics_dict.csv + hash: md5 + md5: cc6bed2d2d0e6086aba1c662b75913a6 + size: 6108 + - path: nodes/locality/C/ASEMD/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD/node-meta.json + hash: md5 + md5: 63785201b93a13aec5bbee737f423e89 + size: 48 + - path: nodes/locality/C/ASEMD/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD/trajectory.h5 + hash: md5 + md5: 107074e0a23bc468ffd84e0542016d0a + size: 4039136 + - path: nodes/locality/C/ASEMD/velocities_cache.json + hash: md5 + md5: 8e5accc0f6aba96ebf60760a93346e1a + size: 12382 + - path: nodes/locality/C/ASEMD_1/metrics_dict.csv + 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2dfa619f7f078bde1a39261fe8901446 + size: 48 + params: + params.yaml: + locality_S_AnalyseSingleForceSensitivity: + alpha: 0.05 + outs: + - path: nodes/locality/S/AnalyseSingleForceSensitivity/node-meta.json + hash: md5 + md5: fb9aaf91d37faf25c82fc4b95ededf88 + size: 48 + - path: nodes/locality/S/AnalyseSingleForceSensitivity/sensitivity.csv + hash: md5 + md5: 17b913826592954a3aabfe73f6720fb7 + size: 397 + - path: nodes/locality/S/AnalyseSingleForceSensitivity/sensitivity.png + hash: md5 + md5: f331ffa225b0bf1f931783b332fcf79e + size: 22186 + locality_C_ASEMD_8_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_C_ASEMD_8_checker_list_0 + --meta-only + params: + params.yaml: + locality_C_ASEMD_8_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_C_ASEMD_8.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_C_ASEMD_8_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_8_checker_list_0/node-meta.json + hash: md5 + md5: 267cd34cd11b102aee31a3c5ddfd86d6 + size: 48 + locality_C_ASEMD_8_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_C_ASEMD_8_constraint_list_0 + --meta-only + params: + params.yaml: + locality_C_ASEMD_8_constraint_list_0: + atom_id: 0 + atom_type: C + radius: 9 + zntrack.json: + locality_C_ASEMD_8.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_C_ASEMD_8_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_8_constraint_list_0/node-meta.json + hash: md5 + md5: 4e80b1da7e855bec601921c1cb012508 + size: 48 + locality_C_ASEMD_8_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_C_ASEMD_8_thermostat + --meta-only + params: + params.yaml: + locality_C_ASEMD_8_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_C_ASEMD_8.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_C_ASEMD_8_thermostat + remote: + rev: + outs: + - path: nodes/locality/C/locality_C_ASEMD_8_thermostat/node-meta.json + hash: md5 + md5: c83d9fd05722228673b48f7a46a7e4bd + size: 48 + locality_C_ASEMD_8: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_8 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/C/locality_C_ASEMD_8_checker_list_0/node-meta.json + hash: md5 + md5: 267cd34cd11b102aee31a3c5ddfd86d6 + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_8_constraint_list_0/node-meta.json + hash: md5 + md5: 4e80b1da7e855bec601921c1cb012508 + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_8_thermostat/node-meta.json + hash: md5 + md5: c83d9fd05722228673b48f7a46a7e4bd + size: 48 + params: + params.yaml: + locality_C_ASEMD_8: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/C/ASEMD_8/metrics_dict.csv + hash: md5 + md5: ad20ab09b09af894a80e76bae89b868e + size: 6115 + - path: nodes/locality/C/ASEMD_8/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD_8/node-meta.json + hash: md5 + md5: 4954d5113a55e99e6a2e9eeb23de6d04 + size: 48 + - path: nodes/locality/C/ASEMD_8/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD_8/trajectory.h5 + hash: md5 + md5: 01f4cd2c998e1e81fbf24a20e25deb11 + size: 4039136 + - path: nodes/locality/C/ASEMD_8/velocities_cache.json + hash: md5 + md5: 40dfdb3f70f1c66f5ae0ed27f7843b15 + size: 12382 + locality_C_ConfigurationSelection_9: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_C_ConfigurationSelection_9 + deps: + - path: nodes/locality/C/ASEMD_8/metrics_dict.csv + hash: md5 + md5: ad20ab09b09af894a80e76bae89b868e + size: 6115 + - path: nodes/locality/C/ASEMD_8/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/C/ASEMD_8/node-meta.json + hash: md5 + md5: 4954d5113a55e99e6a2e9eeb23de6d04 + size: 48 + - path: nodes/locality/C/ASEMD_8/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/C/ASEMD_8/trajectory.h5 + hash: md5 + md5: 01f4cd2c998e1e81fbf24a20e25deb11 + size: 4039136 + - path: nodes/locality/C/ASEMD_8/velocities_cache.json + hash: md5 + md5: 40dfdb3f70f1c66f5ae0ed27f7843b15 + size: 12382 + params: + params.yaml: + locality_C_ConfigurationSelection_9: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/C/ConfigurationSelection_9/node-meta.json + hash: md5 + md5: 31462f9877e0ea9b347e8c4c3335e71a + size: 48 + - path: nodes/locality/C/ConfigurationSelection_9/selected_configurations.json + hash: md5 + md5: 3c7d31f03bb7aaf9179f0d5108611181 + size: 109 + locality_C_CP2KSinglePoint_9: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_9 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/C/ConfigurationSelection_9/node-meta.json + hash: md5 + md5: 31462f9877e0ea9b347e8c4c3335e71a + size: 48 + - path: nodes/locality/C/ConfigurationSelection_9/selected_configurations.json + hash: md5 + md5: 3c7d31f03bb7aaf9179f0d5108611181 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/C/CP2KSinglePoint_9/atoms.h5 + hash: md5 + md5: 75f096759dd1638b428bb179ec4e6e71 + size: 259248 + - path: nodes/locality/C/CP2KSinglePoint_9/cp2k + hash: md5 + md5: b0c460156a21ba1caa650e9c3ae6c62a.dir + size: 21974955 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint_9/node-meta.json + hash: md5 + md5: b4cda09093519da35075bb96adc7f72b + size: 48 + locality_H_ASEMD_8_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_H_ASEMD_8_checker_list_0 + --meta-only + params: + params.yaml: + locality_H_ASEMD_8_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_H_ASEMD_8.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_H_ASEMD_8_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_8_checker_list_0/node-meta.json + hash: md5 + md5: 3d52332c3c741244fae0de23bf300482 + size: 48 + locality_H_ASEMD_8_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_H_ASEMD_8_constraint_list_0 + --meta-only + params: + params.yaml: + locality_H_ASEMD_8_constraint_list_0: + atom_id: 0 + atom_type: H + radius: 9 + zntrack.json: + locality_H_ASEMD_8.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_H_ASEMD_8_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_8_constraint_list_0/node-meta.json + hash: md5 + md5: 51ad6edd2ee3b44987f45c46201febc4 + size: 48 + locality_H_ASEMD_8_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_H_ASEMD_8_thermostat + --meta-only + params: + params.yaml: + locality_H_ASEMD_8_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_H_ASEMD_8.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_H_ASEMD_8_thermostat + remote: + rev: + outs: + - path: nodes/locality/H/locality_H_ASEMD_8_thermostat/node-meta.json + hash: md5 + md5: 3350d95fd917519302ac87c9b3e912e4 + size: 48 + locality_H_ASEMD_8: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_8 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/H/locality_H_ASEMD_8_checker_list_0/node-meta.json + hash: md5 + md5: 3d52332c3c741244fae0de23bf300482 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_8_constraint_list_0/node-meta.json + hash: md5 + md5: 51ad6edd2ee3b44987f45c46201febc4 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_8_thermostat/node-meta.json + hash: md5 + md5: 3350d95fd917519302ac87c9b3e912e4 + size: 48 + params: + params.yaml: + locality_H_ASEMD_8: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/H/ASEMD_8/metrics_dict.csv + hash: md5 + md5: 560d163dff4d1026c8acfe76269edd74 + size: 6122 + - path: nodes/locality/H/ASEMD_8/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/H/ASEMD_8/node-meta.json + hash: md5 + md5: f3286d143c7dfadf5973bdf89819644a + size: 48 + - path: nodes/locality/H/ASEMD_8/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/H/ASEMD_8/trajectory.h5 + hash: md5 + md5: dc1a189c16c22ee17ca2f1ca920671b3 + size: 4039136 + - path: nodes/locality/H/ASEMD_8/velocities_cache.json + hash: md5 + md5: 8c2acd7bddf193b18850537ae1338d3d + size: 12382 + locality_H_ConfigurationSelection_9: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_H_ConfigurationSelection_9 + deps: + - path: nodes/locality/H/ASEMD_8/metrics_dict.csv + hash: md5 + md5: 560d163dff4d1026c8acfe76269edd74 + size: 6122 + - path: nodes/locality/H/ASEMD_8/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/H/ASEMD_8/node-meta.json + hash: md5 + md5: f3286d143c7dfadf5973bdf89819644a + size: 48 + - path: nodes/locality/H/ASEMD_8/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/H/ASEMD_8/trajectory.h5 + hash: md5 + md5: dc1a189c16c22ee17ca2f1ca920671b3 + size: 4039136 + - path: nodes/locality/H/ASEMD_8/velocities_cache.json + hash: md5 + md5: 8c2acd7bddf193b18850537ae1338d3d + size: 12382 + params: + params.yaml: + locality_H_ConfigurationSelection_9: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/H/ConfigurationSelection_9/node-meta.json + hash: md5 + md5: c7c14923231ac25aae12cdbe7d2800c5 + size: 48 + - path: nodes/locality/H/ConfigurationSelection_9/selected_configurations.json + hash: md5 + md5: 3c7d31f03bb7aaf9179f0d5108611181 + size: 109 + locality_H_CP2KSinglePoint_9: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_9 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/H/ConfigurationSelection_9/node-meta.json + hash: md5 + md5: c7c14923231ac25aae12cdbe7d2800c5 + size: 48 + - path: nodes/locality/H/ConfigurationSelection_9/selected_configurations.json + hash: md5 + md5: 3c7d31f03bb7aaf9179f0d5108611181 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/H/CP2KSinglePoint_9/atoms.h5 + hash: md5 + md5: 5f8ec0a45a07f40b17b12313d99ebb1b + size: 259248 + - path: nodes/locality/H/CP2KSinglePoint_9/cp2k + hash: md5 + md5: e87405d3a1ff6bcb6e3774061f81c166.dir + size: 21978924 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint_9/node-meta.json + hash: md5 + md5: 7a4e00652af288469619a06c16b0f706 + size: 48 + locality_O_ASEMD_8_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_O_ASEMD_8_checker_list_0 + --meta-only + params: + params.yaml: + locality_O_ASEMD_8_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_O_ASEMD_8.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_O_ASEMD_8_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_8_checker_list_0/node-meta.json + hash: md5 + md5: 861ddcb45a7ce87164135c52486cdce1 + size: 48 + locality_O_ASEMD_8_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_O_ASEMD_8_constraint_list_0 + --meta-only + params: + params.yaml: + locality_O_ASEMD_8_constraint_list_0: + atom_id: 0 + atom_type: O + radius: 9 + zntrack.json: + locality_O_ASEMD_8.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_O_ASEMD_8_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_8_constraint_list_0/node-meta.json + hash: md5 + md5: 3d5fa607c9c35398efcf10b7cfa1c3f5 + size: 48 + locality_O_ASEMD_8_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_O_ASEMD_8_thermostat + --meta-only + params: + params.yaml: + locality_O_ASEMD_8_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_O_ASEMD_8.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_O_ASEMD_8_thermostat + remote: + rev: + outs: + - path: nodes/locality/O/locality_O_ASEMD_8_thermostat/node-meta.json + hash: md5 + md5: a472e83ec4daa30f87618d12bdaeb7b1 + size: 48 + locality_O_ASEMD_8: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_O_ASEMD_8 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/O/locality_O_ASEMD_8_checker_list_0/node-meta.json + hash: md5 + md5: 861ddcb45a7ce87164135c52486cdce1 + size: 48 + - path: nodes/locality/O/locality_O_ASEMD_8_constraint_list_0/node-meta.json + hash: md5 + md5: 3d5fa607c9c35398efcf10b7cfa1c3f5 + size: 48 + - path: nodes/locality/O/locality_O_ASEMD_8_thermostat/node-meta.json + hash: md5 + md5: a472e83ec4daa30f87618d12bdaeb7b1 + size: 48 + params: + params.yaml: + locality_O_ASEMD_8: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/O/ASEMD_8/metrics_dict.csv + hash: md5 + md5: 85f62a7add99ad44277d3ee2ea9ee1f6 + size: 6116 + - path: nodes/locality/O/ASEMD_8/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/O/ASEMD_8/node-meta.json + hash: md5 + md5: 4662b15c8131c3382ea6b911f372dde8 + size: 48 + - path: nodes/locality/O/ASEMD_8/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/O/ASEMD_8/trajectory.h5 + hash: md5 + md5: e34727d0c319786d583832096a62c10c + size: 4039136 + - path: nodes/locality/O/ASEMD_8/velocities_cache.json + hash: md5 + md5: 8c7ac30ff82644b4663ce871b035750b + size: 12382 + locality_O_ConfigurationSelection_9: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_O_ConfigurationSelection_9 + deps: + - path: nodes/locality/O/ASEMD_8/metrics_dict.csv + hash: md5 + md5: 85f62a7add99ad44277d3ee2ea9ee1f6 + size: 6116 + - path: nodes/locality/O/ASEMD_8/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/O/ASEMD_8/node-meta.json + hash: md5 + md5: 4662b15c8131c3382ea6b911f372dde8 + size: 48 + - path: nodes/locality/O/ASEMD_8/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/O/ASEMD_8/trajectory.h5 + hash: md5 + md5: e34727d0c319786d583832096a62c10c + size: 4039136 + - path: nodes/locality/O/ASEMD_8/velocities_cache.json + hash: md5 + md5: 8c7ac30ff82644b4663ce871b035750b + size: 12382 + params: + params.yaml: + locality_O_ConfigurationSelection_9: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/O/ConfigurationSelection_9/node-meta.json + hash: md5 + md5: 01ab40a3c6c0aea7b00b3ecb3ffe167e + size: 48 + - path: nodes/locality/O/ConfigurationSelection_9/selected_configurations.json + hash: md5 + md5: 3c7d31f03bb7aaf9179f0d5108611181 + size: 109 + locality_O_CP2KSinglePoint_9: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_O_CP2KSinglePoint_9 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/O/ConfigurationSelection_9/node-meta.json + hash: md5 + md5: 01ab40a3c6c0aea7b00b3ecb3ffe167e + size: 48 + - path: nodes/locality/O/ConfigurationSelection_9/selected_configurations.json + hash: md5 + md5: 3c7d31f03bb7aaf9179f0d5108611181 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/O/CP2KSinglePoint_9/atoms.h5 + hash: md5 + md5: aae128f4416570ffcc0b14f714f5b47b + size: 259248 + - path: nodes/locality/O/CP2KSinglePoint_9/cp2k + hash: md5 + md5: c61a3b818719f4b35cd48c7e913fade1.dir + size: 21982326 + nfiles: 3 + - path: nodes/locality/O/CP2KSinglePoint_9/node-meta.json + hash: md5 + md5: db0dc9ed6d029c25167984b762f1333a + size: 48 + locality_S_ASEMD_8_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_S_ASEMD_8_checker_list_0 + --meta-only + params: + params.yaml: + locality_S_ASEMD_8_checker_list_0: + larger_only: true + max_std: + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 + zntrack.json: + locality_S_ASEMD_8.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_S_ASEMD_8_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_8_checker_list_0/node-meta.json + hash: md5 + md5: a81d67d6cd411419c1cb05c286fd80be + size: 48 + locality_S_ASEMD_8_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_S_ASEMD_8_constraint_list_0 + --meta-only + params: + params.yaml: + locality_S_ASEMD_8_constraint_list_0: + atom_id: 0 + atom_type: S + radius: 9 + zntrack.json: + locality_S_ASEMD_8.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_S_ASEMD_8_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_8_constraint_list_0/node-meta.json + hash: md5 + md5: c3b6c30d5f9c0c3fbc8982e02a5cfa5e + size: 48 + locality_S_ASEMD_8_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_S_ASEMD_8_thermostat + --meta-only + params: + params.yaml: + locality_S_ASEMD_8_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_S_ASEMD_8.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_S_ASEMD_8_thermostat + remote: + rev: + outs: + - path: nodes/locality/S/locality_S_ASEMD_8_thermostat/node-meta.json + hash: md5 + md5: f51f35fc0eca43915681924e20735566 + size: 48 + locality_S_ASEMD_8: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_S_ASEMD_8 + deps: + - path: nodes/AL2_1/ApaxEnsemble/node-meta.json + hash: md5 + md5: 28bb0ded630cc155a210f8bc17323d28 + size: 48 + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/locality/S/locality_S_ASEMD_8_checker_list_0/node-meta.json + hash: md5 + md5: a81d67d6cd411419c1cb05c286fd80be + size: 48 + - path: nodes/locality/S/locality_S_ASEMD_8_constraint_list_0/node-meta.json + hash: md5 + md5: c3b6c30d5f9c0c3fbc8982e02a5cfa5e + size: 48 + - path: nodes/locality/S/locality_S_ASEMD_8_thermostat/node-meta.json + hash: md5 + md5: f51f35fc0eca43915681924e20735566 + size: 48 + params: + params.yaml: + locality_S_ASEMD_8: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 100 + steps: 10000 + outs: + - path: nodes/locality/S/ASEMD_8/metrics_dict.csv + hash: md5 + md5: 0da53f2ed49e2b9666766becc7e8dcb7 + size: 6134 + - path: nodes/locality/S/ASEMD_8/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/S/ASEMD_8/node-meta.json + hash: md5 + md5: 02476fd178b119e16d0048001f462d6c + size: 48 + - path: nodes/locality/S/ASEMD_8/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/S/ASEMD_8/trajectory.h5 + hash: md5 + md5: 066efd618a2fa87eaf1267e79d5addf1 + size: 4039136 + - path: nodes/locality/S/ASEMD_8/velocities_cache.json + hash: md5 + md5: 3670db8877f8df930cf8ef6798a25ce3 + size: 12382 + locality_S_ConfigurationSelection_9: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_S_ConfigurationSelection_9 + deps: + - path: nodes/locality/S/ASEMD_8/metrics_dict.csv + hash: md5 + md5: 0da53f2ed49e2b9666766becc7e8dcb7 + size: 6134 + - path: nodes/locality/S/ASEMD_8/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/S/ASEMD_8/node-meta.json + hash: md5 + md5: 02476fd178b119e16d0048001f462d6c + size: 48 + - path: nodes/locality/S/ASEMD_8/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/S/ASEMD_8/trajectory.h5 + hash: md5 + md5: 066efd618a2fa87eaf1267e79d5addf1 + size: 4039136 + - path: nodes/locality/S/ASEMD_8/velocities_cache.json + hash: md5 + md5: 3670db8877f8df930cf8ef6798a25ce3 + size: 12382 + params: + params.yaml: + locality_S_ConfigurationSelection_9: + n_configurations: 7 + seed: 1234 + outs: + - path: nodes/locality/S/ConfigurationSelection_9/node-meta.json + hash: md5 + md5: f1d296f12924826f50fffa4e3195f7fa + size: 48 + - path: nodes/locality/S/ConfigurationSelection_9/selected_configurations.json + hash: md5 + md5: 3c7d31f03bb7aaf9179f0d5108611181 + size: 109 + locality_S_CP2KSinglePoint_9: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_S_CP2KSinglePoint_9 + deps: + - path: BASIS_MOLOPT + hash: md5 + md5: 4e877f2fa6a2b401ae1516a48f977f2b + size: 126074 + - path: GTH_POTENTIALS + hash: md5 + md5: 39f14f5181cb73cf1f7aec6d838f3fe5 + size: 108689 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 9697c746c6f69d428bd2f5a5b7979666 + size: 61928 + - path: nodes/CP2KSinglePoint/cp2k + hash: md5 + md5: fb7bfe3b3264befe3419725f830a8775.dir + size: 21603140 + nfiles: 3 + - path: nodes/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 63df96639d4fa5cd5d2b3bf3d4671e3a + size: 48 + - path: nodes/locality/S/ConfigurationSelection_9/node-meta.json + hash: md5 + md5: f1d296f12924826f50fffa4e3195f7fa + size: 48 + - path: nodes/locality/S/ConfigurationSelection_9/selected_configurations.json + hash: md5 + md5: 3c7d31f03bb7aaf9179f0d5108611181 + size: 109 + params: + cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + outs: + - path: nodes/locality/S/CP2KSinglePoint_9/atoms.h5 + hash: md5 + md5: 7b205d5561d86f5b584acae660a681dc + size: 259248 + - path: nodes/locality/S/CP2KSinglePoint_9/cp2k + hash: md5 + md5: 9ef23f9d28c3683f8adc5bd54f7fd9fd.dir + size: 21978197 + nfiles: 3 + - path: nodes/locality/S/CP2KSinglePoint_9/node-meta.json + hash: md5 + md5: 2dfa619f7f078bde1a39261fe8901446 + size: 48 diff --git a/dvc.yaml b/dvc.yaml index 7268022..23efda7 100644 --- a/dvc.yaml +++ b/dvc.yaml @@ -126,6 +126,46 @@ plots: y: val_loss y_label: validation loss - nodes/AL2_1/ASEMD/metrics_dict.csv: {} +- nodes/locality/C/ASEMD/metrics_dict.csv: {} +- nodes/locality/C/ASEMD_1/metrics_dict.csv: {} +- nodes/locality/C/ASEMD_2/metrics_dict.csv: {} +- nodes/locality/C/ASEMD_3/metrics_dict.csv: {} +- nodes/locality/C/ASEMD_4/metrics_dict.csv: {} +- nodes/locality/H/ASEMD/metrics_dict.csv: {} +- nodes/locality/H/ASEMD_1/metrics_dict.csv: {} +- nodes/locality/H/ASEMD_2/metrics_dict.csv: {} +- nodes/locality/H/ASEMD_3/metrics_dict.csv: {} +- nodes/locality/H/ASEMD_4/metrics_dict.csv: {} +- nodes/locality/O/ASEMD/metrics_dict.csv: {} +- nodes/locality/O/ASEMD_1/metrics_dict.csv: {} +- nodes/locality/O/ASEMD_2/metrics_dict.csv: {} +- nodes/locality/O/ASEMD_3/metrics_dict.csv: {} +- nodes/locality/O/ASEMD_4/metrics_dict.csv: {} +- nodes/locality/S/ASEMD/metrics_dict.csv: {} +- nodes/locality/S/ASEMD_1/metrics_dict.csv: {} +- nodes/locality/S/ASEMD_2/metrics_dict.csv: {} +- nodes/locality/S/ASEMD_3/metrics_dict.csv: {} +- nodes/locality/S/ASEMD_4/metrics_dict.csv: {} +- nodes/locality/C/ASEMD_5/metrics_dict.csv: {} +- nodes/locality/C/ASEMD_6/metrics_dict.csv: {} +- nodes/locality/H/ASEMD_5/metrics_dict.csv: {} +- nodes/locality/H/ASEMD_6/metrics_dict.csv: {} +- nodes/locality/O/ASEMD_5/metrics_dict.csv: {} +- nodes/locality/O/ASEMD_6/metrics_dict.csv: {} +- nodes/locality/S/ASEMD_5/metrics_dict.csv: {} +- nodes/locality/S/ASEMD_6/metrics_dict.csv: {} +- nodes/locality/C/ASEMD_7/metrics_dict.csv: {} +- nodes/locality/H/ASEMD_7/metrics_dict.csv: {} +- nodes/locality/O/ASEMD_7/metrics_dict.csv: {} +- nodes/locality/S/ASEMD_7/metrics_dict.csv: {} +- nodes/locality/C/AnalyseSingleForceSensitivity/sensitivity.csv: {} +- nodes/locality/H/AnalyseSingleForceSensitivity/sensitivity.csv: {} +- nodes/locality/O/AnalyseSingleForceSensitivity/sensitivity.csv: {} +- nodes/locality/S/AnalyseSingleForceSensitivity/sensitivity.csv: {} +- nodes/locality/C/ASEMD_8/metrics_dict.csv: {} +- nodes/locality/H/ASEMD_8/metrics_dict.csv: {} +- nodes/locality/O/ASEMD_8/metrics_dict.csv: {} +- nodes/locality/S/ASEMD_8/metrics_dict.csv: {} stages: AL2_0_ASEGeoOpt_1: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_0_ASEGeoOpt_1 @@ -267,7 +307,7 @@ stages: - nodes/AL2_0/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_0/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_0_CP2KSinglePoint_2: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_0_CP2KSinglePoint_2 deps: @@ -286,7 +326,7 @@ stages: - nodes/AL2_0/CP2KSinglePoint_2/atoms.h5 - nodes/AL2_0/CP2KSinglePoint_2/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_0_ConfigurationSelection_1: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_0_ConfigurationSelection_1 deps: @@ -410,7 +450,7 @@ stages: - nodes/AL2_0/MLModel/val_atoms.extxyz params: - AL2_0_MLModel - - config/apax_al2_1.yaml: + - config/apax_al2_1.yaml: null AL2_0_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_0_MLModel_1 deps: @@ -477,7 +517,7 @@ stages: - nodes/AL2_0/MLModel_1/val_atoms.extxyz params: - AL2_0_MLModel_1 - - config/apax_al2_2.yaml: + - config/apax_al2_2.yaml: null AL2_0_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name AL2_0_Prediction deps: @@ -678,7 +718,7 @@ stages: - nodes/AL2_1/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_1/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_1_CP2KSinglePoint_2: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_1_CP2KSinglePoint_2 deps: @@ -697,7 +737,7 @@ stages: - nodes/AL2_1/CP2KSinglePoint_2/atoms.h5 - nodes/AL2_1/CP2KSinglePoint_2/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_1_ConfigurationSelection_1: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_1_ConfigurationSelection_1 deps: @@ -830,7 +870,7 @@ stages: - nodes/AL2_1/MLModel/val_atoms.extxyz params: - AL2_1_MLModel - - config/apax_al2_1.yaml: + - config/apax_al2_1.yaml: null AL2_1_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_1_MLModel_1 deps: @@ -906,7 +946,7 @@ stages: - nodes/AL2_1/MLModel_1/val_atoms.extxyz params: - AL2_1_MLModel_1 - - config/apax_al2_2.yaml: + - config/apax_al2_2.yaml: null AL2_1_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name AL2_1_Prediction deps: @@ -1060,7 +1100,7 @@ stages: - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - nodes/AL_0/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_0_CP2KSinglePoint_2: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_0_CP2KSinglePoint_2 deps: @@ -1079,7 +1119,7 @@ stages: - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - nodes/AL_0/CP2KSinglePoint_2/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_0_ConfigurationSelection_1: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_0_ConfigurationSelection_1 deps: @@ -1215,7 +1255,7 @@ stages: - nodes/AL_0/MLModel/val_atoms.extxyz params: - AL_0_MLModel - - config/apax_1.yaml: + - config/apax_1.yaml: null AL_0_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_0_MLModel_1 deps: @@ -1234,7 +1274,7 @@ stages: - nodes/AL_0/MLModel_1/val_atoms.extxyz params: - AL_0_MLModel_1 - - config/apax_2.yaml: + - config/apax_2.yaml: null AL_0_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name AL_0_Prediction deps: @@ -1362,7 +1402,7 @@ stages: - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - nodes/AL_1/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_1_CP2KSinglePoint_2: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_1_CP2KSinglePoint_2 deps: @@ -1381,7 +1421,7 @@ stages: - nodes/AL_1/CP2KSinglePoint_2/atoms.h5 - nodes/AL_1/CP2KSinglePoint_2/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_1_ConfigurationSelection_1: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_1_ConfigurationSelection_1 deps: @@ -1523,7 +1563,7 @@ stages: - nodes/AL_1/MLModel/val_atoms.extxyz params: - AL_1_MLModel - - config/apax_1.yaml: + - config/apax_1.yaml: null AL_1_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_1_MLModel_1 deps: @@ -1548,7 +1588,7 @@ stages: - nodes/AL_1/MLModel_1/val_atoms.extxyz params: - AL_1_MLModel_1 - - config/apax_2.yaml: + - config/apax_2.yaml: null AL_1_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name AL_1_Prediction deps: @@ -1679,7 +1719,7 @@ stages: - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL_2/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_2_CP2KSinglePoint_2: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_2_CP2KSinglePoint_2 deps: @@ -1698,7 +1738,7 @@ stages: - nodes/AL_2/CP2KSinglePoint_2/atoms.h5 - nodes/AL_2/CP2KSinglePoint_2/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_2_ConfigurationSelection_1: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_2_ConfigurationSelection_1 deps: @@ -1846,7 +1886,7 @@ stages: - nodes/AL_2/MLModel/val_atoms.extxyz params: - AL_2_MLModel - - config/apax_1.yaml: + - config/apax_1.yaml: null AL_2_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_2_MLModel_1 deps: @@ -1877,7 +1917,7 @@ stages: - nodes/AL_2/MLModel_1/val_atoms.extxyz params: - AL_2_MLModel_1 - - config/apax_2.yaml: + - config/apax_2.yaml: null AL_2_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name AL_2_Prediction deps: @@ -2011,7 +2051,7 @@ stages: - nodes/AL_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL_3/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_3_CP2KSinglePoint_2: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_3_CP2KSinglePoint_2 deps: @@ -2030,7 +2070,7 @@ stages: - nodes/AL_3/CP2KSinglePoint_2/atoms.h5 - nodes/AL_3/CP2KSinglePoint_2/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_3_ConfigurationSelection_1: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_3_ConfigurationSelection_1 deps: @@ -2184,7 +2224,7 @@ stages: - nodes/AL_3/MLModel/val_atoms.extxyz params: - AL_3_MLModel - - config/apax_1.yaml: + - config/apax_1.yaml: null AL_3_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_3_MLModel_1 deps: @@ -2221,7 +2261,7 @@ stages: - nodes/AL_3/MLModel_1/val_atoms.extxyz params: - AL_3_MLModel_1 - - config/apax_2.yaml: + - config/apax_2.yaml: null AL_3_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name AL_3_Prediction deps: @@ -2358,7 +2398,7 @@ stages: - nodes/AL_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL_4/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_4_CP2KSinglePoint_2: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_4_CP2KSinglePoint_2 deps: @@ -2377,7 +2417,7 @@ stages: - nodes/AL_4/CP2KSinglePoint_2/atoms.h5 - nodes/AL_4/CP2KSinglePoint_2/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_4_ConfigurationSelection_1: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_4_ConfigurationSelection_1 deps: @@ -2537,7 +2577,7 @@ stages: - nodes/AL_4/MLModel/val_atoms.extxyz params: - AL_4_MLModel - - config/apax_1.yaml: + - config/apax_1.yaml: null AL_4_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_4_MLModel_1 deps: @@ -2580,7 +2620,7 @@ stages: - nodes/AL_4/MLModel_1/val_atoms.extxyz params: - AL_4_MLModel_1 - - config/apax_2.yaml: + - config/apax_2.yaml: null AL_4_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name AL_4_Prediction deps: @@ -2720,7 +2760,7 @@ stages: - nodes/AL_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL_5/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_5_CP2KSinglePoint_2: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_5_CP2KSinglePoint_2 deps: @@ -2739,7 +2779,7 @@ stages: - nodes/AL_5/CP2KSinglePoint_2/atoms.h5 - nodes/AL_5/CP2KSinglePoint_2/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_5_ConfigurationSelection_1: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_5_ConfigurationSelection_1 deps: @@ -2905,7 +2945,7 @@ stages: - nodes/AL_5/MLModel/val_atoms.extxyz params: - AL_5_MLModel - - config/apax_3.yaml: + - config/apax_3.yaml: null AL_5_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_5_MLModel_1 deps: @@ -2954,7 +2994,7 @@ stages: - nodes/AL_5/MLModel_1/val_atoms.extxyz params: - AL_5_MLModel_1 - - config/apax_4.yaml: + - config/apax_4.yaml: null AL_5_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name AL_5_Prediction deps: @@ -3040,7 +3080,7 @@ stages: - nodes/CP2KSinglePoint/atoms.h5 - nodes/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null ConfigurationSelection: cmd: zntrack run ipsuite.nodes.RandomSelection --name ConfigurationSelection deps: @@ -3127,7 +3167,7 @@ stages: - nodes/bootstrap_0/CP2KSinglePoint_1/atoms.h5 - nodes/bootstrap_0/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null bootstrap_0_CP2KSinglePoint_2: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name bootstrap_0_CP2KSinglePoint_2 deps: @@ -3148,7 +3188,7 @@ stages: - nodes/bootstrap_0/CP2KSinglePoint_2/atoms.h5 - nodes/bootstrap_0/CP2KSinglePoint_2/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null bootstrap_0_EnsembleModel: cmd: zntrack run ipsuite.nodes.EnsembleModel --name bootstrap_0_EnsembleModel deps: @@ -3252,7 +3292,7 @@ stages: - nodes/bootstrap_0/MLModel/val_atoms.extxyz params: - bootstrap_0_MLModel - - config/apax_3.yaml: + - config/apax_3.yaml: null bootstrap_0_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name bootstrap_0_MLModel_1 deps: @@ -3313,7 +3353,7 @@ stages: - nodes/bootstrap_0/MLModel_1/val_atoms.extxyz params: - bootstrap_0_MLModel_1 - - config/apax_4.yaml: + - config/apax_4.yaml: null bootstrap_0_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name bootstrap_0_Prediction deps: @@ -3509,7 +3549,7 @@ stages: - nodes/bootstrap_1/CP2KSinglePoint_1/atoms.h5 - nodes/bootstrap_1/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null bootstrap_1_CP2KSinglePoint_2: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name bootstrap_1_CP2KSinglePoint_2 deps: @@ -3528,7 +3568,7 @@ stages: - nodes/bootstrap_1/CP2KSinglePoint_2/atoms.h5 - nodes/bootstrap_1/CP2KSinglePoint_2/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null bootstrap_1_ConfigurationSelection_1: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name bootstrap_1_ConfigurationSelection_1 deps: @@ -3710,7 +3750,7 @@ stages: - nodes/final/MLModel/val_atoms.extxyz params: - final_MLModel - - config/apax_final.yaml: + - config/apax_final.yaml: null final_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction deps: @@ -3798,7 +3838,7 @@ stages: - nodes/isolated_mol/CP2KSinglePoint_1/atoms.h5 - nodes/isolated_mol/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null isolated_mol_SmilesToConformers: cmd: zntrack run ipsuite.nodes.SmilesToConformers --name isolated_mol_SmilesToConformers metrics: @@ -3808,3 +3848,3507 @@ stages: - nodes/isolated_mol/SmilesToConformers/atoms.h5 params: - isolated_mol_SmilesToConformers + locality_C_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/C/locality_C_ASEMD_checker_list_0/node-meta.json + - nodes/locality/C/locality_C_ASEMD_constraint_list_0/node-meta.json + - nodes/locality/C/locality_C_ASEMD_thermostat/node-meta.json + metrics: + - nodes/locality/C/ASEMD/node-meta.json: + cache: false + - nodes/locality/C/ASEMD/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/C/ASEMD/metrics_dict.csv + - nodes/locality/C/ASEMD/model + - nodes/locality/C/ASEMD/trajectory.h5 + - nodes/locality/C/ASEMD/velocities_cache.json + params: + - locality_C_ASEMD + locality_C_ASEMD_1: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_1 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/C/locality_C_ASEMD_1_checker_list_0/node-meta.json + - nodes/locality/C/locality_C_ASEMD_1_constraint_list_0/node-meta.json + - nodes/locality/C/locality_C_ASEMD_1_thermostat/node-meta.json + metrics: + - nodes/locality/C/ASEMD_1/node-meta.json: + cache: false + - nodes/locality/C/ASEMD_1/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/C/ASEMD_1/metrics_dict.csv + - nodes/locality/C/ASEMD_1/model + - nodes/locality/C/ASEMD_1/trajectory.h5 + - nodes/locality/C/ASEMD_1/velocities_cache.json + params: + - locality_C_ASEMD_1 + locality_C_ASEMD_1_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_C_ASEMD_1_checker_list_0 + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_1_checker_list_0/node-meta.json: + cache: false + params: + - locality_C_ASEMD_1_checker_list_0 + - zntrack.json: + - locality_C_ASEMD_1.checker_list + locality_C_ASEMD_1_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_C_ASEMD_1_constraint_list_0 + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_1_constraint_list_0/node-meta.json: + cache: false + params: + - locality_C_ASEMD_1_constraint_list_0 + - zntrack.json: + - locality_C_ASEMD_1.constraint_list + locality_C_ASEMD_1_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_C_ASEMD_1_thermostat + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_1_thermostat/node-meta.json: + cache: false + params: + - locality_C_ASEMD_1_thermostat + - zntrack.json: + - locality_C_ASEMD_1.thermostat + locality_C_ASEMD_2: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_2 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/C/locality_C_ASEMD_2_checker_list_0/node-meta.json + - nodes/locality/C/locality_C_ASEMD_2_constraint_list_0/node-meta.json + - nodes/locality/C/locality_C_ASEMD_2_thermostat/node-meta.json + metrics: + - nodes/locality/C/ASEMD_2/node-meta.json: + cache: false + - nodes/locality/C/ASEMD_2/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/C/ASEMD_2/metrics_dict.csv + - nodes/locality/C/ASEMD_2/model + - nodes/locality/C/ASEMD_2/trajectory.h5 + - nodes/locality/C/ASEMD_2/velocities_cache.json + params: + - locality_C_ASEMD_2 + locality_C_ASEMD_2_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_C_ASEMD_2_checker_list_0 + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_2_checker_list_0/node-meta.json: + cache: false + params: + - locality_C_ASEMD_2_checker_list_0 + - zntrack.json: + - locality_C_ASEMD_2.checker_list + locality_C_ASEMD_2_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_C_ASEMD_2_constraint_list_0 + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_2_constraint_list_0/node-meta.json: + cache: false + params: + - locality_C_ASEMD_2_constraint_list_0 + - zntrack.json: + - locality_C_ASEMD_2.constraint_list + locality_C_ASEMD_2_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_C_ASEMD_2_thermostat + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_2_thermostat/node-meta.json: + cache: false + params: + - locality_C_ASEMD_2_thermostat + - zntrack.json: + - locality_C_ASEMD_2.thermostat + locality_C_ASEMD_3: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_3 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/C/locality_C_ASEMD_3_checker_list_0/node-meta.json + - nodes/locality/C/locality_C_ASEMD_3_constraint_list_0/node-meta.json + - nodes/locality/C/locality_C_ASEMD_3_thermostat/node-meta.json + metrics: + - nodes/locality/C/ASEMD_3/node-meta.json: + cache: false + - nodes/locality/C/ASEMD_3/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/C/ASEMD_3/metrics_dict.csv + - nodes/locality/C/ASEMD_3/model + - nodes/locality/C/ASEMD_3/trajectory.h5 + - nodes/locality/C/ASEMD_3/velocities_cache.json + params: + - locality_C_ASEMD_3 + locality_C_ASEMD_3_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_C_ASEMD_3_checker_list_0 + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_3_checker_list_0/node-meta.json: + cache: false + params: + - locality_C_ASEMD_3_checker_list_0 + - zntrack.json: + - locality_C_ASEMD_3.checker_list + locality_C_ASEMD_3_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_C_ASEMD_3_constraint_list_0 + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_3_constraint_list_0/node-meta.json: + cache: false + params: + - locality_C_ASEMD_3_constraint_list_0 + - zntrack.json: + - locality_C_ASEMD_3.constraint_list + locality_C_ASEMD_3_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_C_ASEMD_3_thermostat + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_3_thermostat/node-meta.json: + cache: false + params: + - locality_C_ASEMD_3_thermostat + - zntrack.json: + - locality_C_ASEMD_3.thermostat + locality_C_ASEMD_4: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_4 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/C/locality_C_ASEMD_4_checker_list_0/node-meta.json + - nodes/locality/C/locality_C_ASEMD_4_constraint_list_0/node-meta.json + - nodes/locality/C/locality_C_ASEMD_4_thermostat/node-meta.json + metrics: + - nodes/locality/C/ASEMD_4/node-meta.json: + cache: false + - nodes/locality/C/ASEMD_4/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/C/ASEMD_4/metrics_dict.csv + - nodes/locality/C/ASEMD_4/model + - nodes/locality/C/ASEMD_4/trajectory.h5 + - nodes/locality/C/ASEMD_4/velocities_cache.json + params: + - locality_C_ASEMD_4 + locality_C_ASEMD_4_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_C_ASEMD_4_checker_list_0 + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_4_checker_list_0/node-meta.json: + cache: false + params: + - locality_C_ASEMD_4_checker_list_0 + - zntrack.json: + - locality_C_ASEMD_4.checker_list + locality_C_ASEMD_4_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_C_ASEMD_4_constraint_list_0 + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_4_constraint_list_0/node-meta.json: + cache: false + params: + - locality_C_ASEMD_4_constraint_list_0 + - zntrack.json: + - locality_C_ASEMD_4.constraint_list + locality_C_ASEMD_4_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_C_ASEMD_4_thermostat + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_4_thermostat/node-meta.json: + cache: false + params: + - locality_C_ASEMD_4_thermostat + - zntrack.json: + - locality_C_ASEMD_4.thermostat + locality_C_ASEMD_5: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_5 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/C/locality_C_ASEMD_5_checker_list_0/node-meta.json + - nodes/locality/C/locality_C_ASEMD_5_constraint_list_0/node-meta.json + - nodes/locality/C/locality_C_ASEMD_5_thermostat/node-meta.json + metrics: + - nodes/locality/C/ASEMD_5/node-meta.json: + cache: false + - nodes/locality/C/ASEMD_5/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/C/ASEMD_5/metrics_dict.csv + - nodes/locality/C/ASEMD_5/model + - nodes/locality/C/ASEMD_5/trajectory.h5 + - nodes/locality/C/ASEMD_5/velocities_cache.json + params: + - locality_C_ASEMD_5 + locality_C_ASEMD_5_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_C_ASEMD_5_checker_list_0 + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_5_checker_list_0/node-meta.json: + cache: false + params: + - locality_C_ASEMD_5_checker_list_0 + - zntrack.json: + - locality_C_ASEMD_5.checker_list + locality_C_ASEMD_5_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_C_ASEMD_5_constraint_list_0 + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_5_constraint_list_0/node-meta.json: + cache: false + params: + - locality_C_ASEMD_5_constraint_list_0 + - zntrack.json: + - locality_C_ASEMD_5.constraint_list + locality_C_ASEMD_5_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_C_ASEMD_5_thermostat + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_5_thermostat/node-meta.json: + cache: false + params: + - locality_C_ASEMD_5_thermostat + - zntrack.json: + - locality_C_ASEMD_5.thermostat + locality_C_ASEMD_6: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_6 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/C/locality_C_ASEMD_6_checker_list_0/node-meta.json + - nodes/locality/C/locality_C_ASEMD_6_constraint_list_0/node-meta.json + - nodes/locality/C/locality_C_ASEMD_6_thermostat/node-meta.json + metrics: + - nodes/locality/C/ASEMD_6/node-meta.json: + cache: false + - nodes/locality/C/ASEMD_6/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/C/ASEMD_6/metrics_dict.csv + - nodes/locality/C/ASEMD_6/model + - nodes/locality/C/ASEMD_6/trajectory.h5 + - nodes/locality/C/ASEMD_6/velocities_cache.json + params: + - locality_C_ASEMD_6 + locality_C_ASEMD_6_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_C_ASEMD_6_checker_list_0 + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_6_checker_list_0/node-meta.json: + cache: false + params: + - locality_C_ASEMD_6_checker_list_0 + - zntrack.json: + - locality_C_ASEMD_6.checker_list + locality_C_ASEMD_6_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_C_ASEMD_6_constraint_list_0 + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_6_constraint_list_0/node-meta.json: + cache: false + params: + - locality_C_ASEMD_6_constraint_list_0 + - zntrack.json: + - locality_C_ASEMD_6.constraint_list + locality_C_ASEMD_6_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_C_ASEMD_6_thermostat + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_6_thermostat/node-meta.json: + cache: false + params: + - locality_C_ASEMD_6_thermostat + - zntrack.json: + - locality_C_ASEMD_6.thermostat + locality_C_ASEMD_7: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_7 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/C/locality_C_ASEMD_7_checker_list_0/node-meta.json + - nodes/locality/C/locality_C_ASEMD_7_constraint_list_0/node-meta.json + - nodes/locality/C/locality_C_ASEMD_7_thermostat/node-meta.json + metrics: + - nodes/locality/C/ASEMD_7/node-meta.json: + cache: false + - nodes/locality/C/ASEMD_7/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/C/ASEMD_7/metrics_dict.csv + - nodes/locality/C/ASEMD_7/model + - nodes/locality/C/ASEMD_7/trajectory.h5 + - nodes/locality/C/ASEMD_7/velocities_cache.json + params: + - locality_C_ASEMD_7 + locality_C_ASEMD_7_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_C_ASEMD_7_checker_list_0 + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_7_checker_list_0/node-meta.json: + cache: false + params: + - locality_C_ASEMD_7_checker_list_0 + - zntrack.json: + - locality_C_ASEMD_7.checker_list + locality_C_ASEMD_7_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_C_ASEMD_7_constraint_list_0 + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_7_constraint_list_0/node-meta.json: + cache: false + params: + - locality_C_ASEMD_7_constraint_list_0 + - zntrack.json: + - locality_C_ASEMD_7.constraint_list + locality_C_ASEMD_7_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_C_ASEMD_7_thermostat + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_7_thermostat/node-meta.json: + cache: false + params: + - locality_C_ASEMD_7_thermostat + - zntrack.json: + - locality_C_ASEMD_7.thermostat + locality_C_ASEMD_8: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_8 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/C/locality_C_ASEMD_8_checker_list_0/node-meta.json + - nodes/locality/C/locality_C_ASEMD_8_constraint_list_0/node-meta.json + - nodes/locality/C/locality_C_ASEMD_8_thermostat/node-meta.json + metrics: + - nodes/locality/C/ASEMD_8/node-meta.json: + cache: false + - nodes/locality/C/ASEMD_8/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/C/ASEMD_8/metrics_dict.csv + - nodes/locality/C/ASEMD_8/model + - nodes/locality/C/ASEMD_8/trajectory.h5 + - nodes/locality/C/ASEMD_8/velocities_cache.json + params: + - locality_C_ASEMD_8 + locality_C_ASEMD_8_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_C_ASEMD_8_checker_list_0 + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_8_checker_list_0/node-meta.json: + cache: false + params: + - locality_C_ASEMD_8_checker_list_0 + - zntrack.json: + - locality_C_ASEMD_8.checker_list + locality_C_ASEMD_8_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_C_ASEMD_8_constraint_list_0 + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_8_constraint_list_0/node-meta.json: + cache: false + params: + - locality_C_ASEMD_8_constraint_list_0 + - zntrack.json: + - locality_C_ASEMD_8.constraint_list + locality_C_ASEMD_8_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_C_ASEMD_8_thermostat + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_8_thermostat/node-meta.json: + cache: false + params: + - locality_C_ASEMD_8_thermostat + - zntrack.json: + - locality_C_ASEMD_8.thermostat + locality_C_ASEMD_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_C_ASEMD_checker_list_0 + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_checker_list_0/node-meta.json: + cache: false + params: + - locality_C_ASEMD_checker_list_0 + - zntrack.json: + - locality_C_ASEMD.checker_list + locality_C_ASEMD_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_C_ASEMD_constraint_list_0 + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_constraint_list_0/node-meta.json: + cache: false + params: + - locality_C_ASEMD_constraint_list_0 + - zntrack.json: + - locality_C_ASEMD.constraint_list + locality_C_ASEMD_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_C_ASEMD_thermostat + --meta-only + metrics: + - nodes/locality/C/locality_C_ASEMD_thermostat/node-meta.json: + cache: false + params: + - locality_C_ASEMD_thermostat + - zntrack.json: + - locality_C_ASEMD.thermostat + locality_C_AnalyseSingleForceSensitivity: + cmd: zntrack run ipsuite.analysis.sensitivity.AnalyseSingleForceSensitivity --name + locality_C_AnalyseSingleForceSensitivity + deps: + - nodes/locality/C/ASEMD/metrics_dict.csv + - nodes/locality/C/ASEMD/model + - nodes/locality/C/ASEMD/node-meta.json + - nodes/locality/C/ASEMD/steps_before_stopping.json + - nodes/locality/C/ASEMD/trajectory.h5 + - nodes/locality/C/ASEMD/velocities_cache.json + - nodes/locality/C/ASEMD_1/metrics_dict.csv + - nodes/locality/C/ASEMD_1/model + - nodes/locality/C/ASEMD_1/node-meta.json + - nodes/locality/C/ASEMD_1/steps_before_stopping.json + - nodes/locality/C/ASEMD_1/trajectory.h5 + - nodes/locality/C/ASEMD_1/velocities_cache.json + - nodes/locality/C/ASEMD_2/metrics_dict.csv + - nodes/locality/C/ASEMD_2/model + - nodes/locality/C/ASEMD_2/node-meta.json + - nodes/locality/C/ASEMD_2/steps_before_stopping.json + - nodes/locality/C/ASEMD_2/trajectory.h5 + - nodes/locality/C/ASEMD_2/velocities_cache.json + - nodes/locality/C/ASEMD_3/metrics_dict.csv + - nodes/locality/C/ASEMD_3/model + - nodes/locality/C/ASEMD_3/node-meta.json + - nodes/locality/C/ASEMD_3/steps_before_stopping.json + - nodes/locality/C/ASEMD_3/trajectory.h5 + - nodes/locality/C/ASEMD_3/velocities_cache.json + - nodes/locality/C/ASEMD_4/metrics_dict.csv + - nodes/locality/C/ASEMD_4/model + - nodes/locality/C/ASEMD_4/node-meta.json + - nodes/locality/C/ASEMD_4/steps_before_stopping.json + - nodes/locality/C/ASEMD_4/trajectory.h5 + - nodes/locality/C/ASEMD_4/velocities_cache.json + - nodes/locality/C/ASEMD_5/metrics_dict.csv + - nodes/locality/C/ASEMD_5/model + - nodes/locality/C/ASEMD_5/node-meta.json + - nodes/locality/C/ASEMD_5/steps_before_stopping.json + - nodes/locality/C/ASEMD_5/trajectory.h5 + - nodes/locality/C/ASEMD_5/velocities_cache.json + - nodes/locality/C/ASEMD_6/metrics_dict.csv + - nodes/locality/C/ASEMD_6/model + - nodes/locality/C/ASEMD_6/node-meta.json + - nodes/locality/C/ASEMD_6/steps_before_stopping.json + - nodes/locality/C/ASEMD_6/trajectory.h5 + - nodes/locality/C/ASEMD_6/velocities_cache.json + - nodes/locality/C/ASEMD_7/metrics_dict.csv + - nodes/locality/C/ASEMD_7/model + - nodes/locality/C/ASEMD_7/node-meta.json + - nodes/locality/C/ASEMD_7/steps_before_stopping.json + - nodes/locality/C/ASEMD_7/trajectory.h5 + - nodes/locality/C/ASEMD_7/velocities_cache.json + - nodes/locality/C/ASEMD_8/metrics_dict.csv + - nodes/locality/C/ASEMD_8/model + - nodes/locality/C/ASEMD_8/node-meta.json + - nodes/locality/C/ASEMD_8/steps_before_stopping.json + - nodes/locality/C/ASEMD_8/trajectory.h5 + - nodes/locality/C/ASEMD_8/velocities_cache.json + - nodes/locality/C/CP2KSinglePoint_1/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_1/cp2k + - nodes/locality/C/CP2KSinglePoint_1/node-meta.json + - nodes/locality/C/CP2KSinglePoint_2/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_2/cp2k + - nodes/locality/C/CP2KSinglePoint_2/node-meta.json + - nodes/locality/C/CP2KSinglePoint_3/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_3/cp2k + - nodes/locality/C/CP2KSinglePoint_3/node-meta.json + - nodes/locality/C/CP2KSinglePoint_4/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_4/cp2k + - nodes/locality/C/CP2KSinglePoint_4/node-meta.json + - nodes/locality/C/CP2KSinglePoint_5/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_5/cp2k + - nodes/locality/C/CP2KSinglePoint_5/node-meta.json + - nodes/locality/C/CP2KSinglePoint_6/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_6/cp2k + - nodes/locality/C/CP2KSinglePoint_6/node-meta.json + - nodes/locality/C/CP2KSinglePoint_7/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_7/cp2k + - nodes/locality/C/CP2KSinglePoint_7/node-meta.json + - nodes/locality/C/CP2KSinglePoint_8/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_8/cp2k + - nodes/locality/C/CP2KSinglePoint_8/node-meta.json + - nodes/locality/C/CP2KSinglePoint_9/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_9/cp2k + - nodes/locality/C/CP2KSinglePoint_9/node-meta.json + metrics: + - nodes/locality/C/AnalyseSingleForceSensitivity/node-meta.json: + cache: false + outs: + - nodes/locality/C/AnalyseSingleForceSensitivity/sensitivity.csv + - nodes/locality/C/AnalyseSingleForceSensitivity/sensitivity.png + params: + - locality_C_AnalyseSingleForceSensitivity + locality_C_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_1 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/C/ConfigurationSelection_1/node-meta.json + - nodes/locality/C/ConfigurationSelection_1/selected_configurations.json + metrics: + - nodes/locality/C/CP2KSinglePoint_1/node-meta.json: + cache: false + outs: + - nodes/locality/C/CP2KSinglePoint_1/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_1/cp2k + params: + - cp2k.yaml: null + locality_C_CP2KSinglePoint_2: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_2 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/C/ConfigurationSelection_2/node-meta.json + - nodes/locality/C/ConfigurationSelection_2/selected_configurations.json + metrics: + - nodes/locality/C/CP2KSinglePoint_2/node-meta.json: + cache: false + outs: + - nodes/locality/C/CP2KSinglePoint_2/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_2/cp2k + params: + - cp2k.yaml: null + locality_C_CP2KSinglePoint_3: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_3 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/C/ConfigurationSelection_3/node-meta.json + - nodes/locality/C/ConfigurationSelection_3/selected_configurations.json + metrics: + - nodes/locality/C/CP2KSinglePoint_3/node-meta.json: + cache: false + outs: + - nodes/locality/C/CP2KSinglePoint_3/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_3/cp2k + params: + - cp2k.yaml: null + locality_C_CP2KSinglePoint_4: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_4 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/C/ConfigurationSelection_4/node-meta.json + - nodes/locality/C/ConfigurationSelection_4/selected_configurations.json + metrics: + - nodes/locality/C/CP2KSinglePoint_4/node-meta.json: + cache: false + outs: + - nodes/locality/C/CP2KSinglePoint_4/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_4/cp2k + params: + - cp2k.yaml: null + locality_C_CP2KSinglePoint_5: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_5 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/C/ConfigurationSelection_5/node-meta.json + - nodes/locality/C/ConfigurationSelection_5/selected_configurations.json + metrics: + - nodes/locality/C/CP2KSinglePoint_5/node-meta.json: + cache: false + outs: + - nodes/locality/C/CP2KSinglePoint_5/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_5/cp2k + params: + - cp2k.yaml: null + locality_C_CP2KSinglePoint_6: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_6 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/C/ConfigurationSelection_6/node-meta.json + - nodes/locality/C/ConfigurationSelection_6/selected_configurations.json + metrics: + - nodes/locality/C/CP2KSinglePoint_6/node-meta.json: + cache: false + outs: + - nodes/locality/C/CP2KSinglePoint_6/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_6/cp2k + params: + - cp2k.yaml: null + locality_C_CP2KSinglePoint_7: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_7 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/C/ConfigurationSelection_7/node-meta.json + - nodes/locality/C/ConfigurationSelection_7/selected_configurations.json + metrics: + - nodes/locality/C/CP2KSinglePoint_7/node-meta.json: + cache: false + outs: + - nodes/locality/C/CP2KSinglePoint_7/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_7/cp2k + params: + - cp2k.yaml: null + locality_C_CP2KSinglePoint_8: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_8 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/C/ConfigurationSelection_8/node-meta.json + - nodes/locality/C/ConfigurationSelection_8/selected_configurations.json + metrics: + - nodes/locality/C/CP2KSinglePoint_8/node-meta.json: + cache: false + outs: + - nodes/locality/C/CP2KSinglePoint_8/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_8/cp2k + params: + - cp2k.yaml: null + locality_C_CP2KSinglePoint_9: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_9 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/C/ConfigurationSelection_9/node-meta.json + - nodes/locality/C/ConfigurationSelection_9/selected_configurations.json + metrics: + - nodes/locality/C/CP2KSinglePoint_9/node-meta.json: + cache: false + outs: + - nodes/locality/C/CP2KSinglePoint_9/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_9/cp2k + params: + - cp2k.yaml: null + locality_C_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_C_ConfigurationSelection_1 + deps: + - nodes/locality/C/ASEMD/metrics_dict.csv + - nodes/locality/C/ASEMD/model + - nodes/locality/C/ASEMD/node-meta.json + - nodes/locality/C/ASEMD/steps_before_stopping.json + - nodes/locality/C/ASEMD/trajectory.h5 + - nodes/locality/C/ASEMD/velocities_cache.json + metrics: + - nodes/locality/C/ConfigurationSelection_1/node-meta.json: + cache: false + outs: + - nodes/locality/C/ConfigurationSelection_1/selected_configurations.json + params: + - locality_C_ConfigurationSelection_1 + locality_C_ConfigurationSelection_2: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_C_ConfigurationSelection_2 + deps: + - nodes/locality/C/ASEMD_1/metrics_dict.csv + - nodes/locality/C/ASEMD_1/model + - nodes/locality/C/ASEMD_1/node-meta.json + - nodes/locality/C/ASEMD_1/steps_before_stopping.json + - nodes/locality/C/ASEMD_1/trajectory.h5 + - nodes/locality/C/ASEMD_1/velocities_cache.json + metrics: + - nodes/locality/C/ConfigurationSelection_2/node-meta.json: + cache: false + outs: + - nodes/locality/C/ConfigurationSelection_2/selected_configurations.json + params: + - locality_C_ConfigurationSelection_2 + locality_C_ConfigurationSelection_3: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_C_ConfigurationSelection_3 + deps: + - nodes/locality/C/ASEMD_2/metrics_dict.csv + - nodes/locality/C/ASEMD_2/model + - nodes/locality/C/ASEMD_2/node-meta.json + - nodes/locality/C/ASEMD_2/steps_before_stopping.json + - nodes/locality/C/ASEMD_2/trajectory.h5 + - nodes/locality/C/ASEMD_2/velocities_cache.json + metrics: + - nodes/locality/C/ConfigurationSelection_3/node-meta.json: + cache: false + outs: + - nodes/locality/C/ConfigurationSelection_3/selected_configurations.json + params: + - locality_C_ConfigurationSelection_3 + locality_C_ConfigurationSelection_4: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_C_ConfigurationSelection_4 + deps: + - nodes/locality/C/ASEMD_3/metrics_dict.csv + - nodes/locality/C/ASEMD_3/model + - nodes/locality/C/ASEMD_3/node-meta.json + - nodes/locality/C/ASEMD_3/steps_before_stopping.json + - nodes/locality/C/ASEMD_3/trajectory.h5 + - nodes/locality/C/ASEMD_3/velocities_cache.json + metrics: + - nodes/locality/C/ConfigurationSelection_4/node-meta.json: + cache: false + outs: + - nodes/locality/C/ConfigurationSelection_4/selected_configurations.json + params: + - locality_C_ConfigurationSelection_4 + locality_C_ConfigurationSelection_5: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_C_ConfigurationSelection_5 + deps: + - nodes/locality/C/ASEMD_4/metrics_dict.csv + - nodes/locality/C/ASEMD_4/model + - nodes/locality/C/ASEMD_4/node-meta.json + - nodes/locality/C/ASEMD_4/steps_before_stopping.json + - nodes/locality/C/ASEMD_4/trajectory.h5 + - nodes/locality/C/ASEMD_4/velocities_cache.json + metrics: + - nodes/locality/C/ConfigurationSelection_5/node-meta.json: + cache: false + outs: + - nodes/locality/C/ConfigurationSelection_5/selected_configurations.json + params: + - locality_C_ConfigurationSelection_5 + locality_C_ConfigurationSelection_6: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_C_ConfigurationSelection_6 + deps: + - nodes/locality/C/ASEMD_5/metrics_dict.csv + - nodes/locality/C/ASEMD_5/model + - nodes/locality/C/ASEMD_5/node-meta.json + - nodes/locality/C/ASEMD_5/steps_before_stopping.json + - nodes/locality/C/ASEMD_5/trajectory.h5 + - nodes/locality/C/ASEMD_5/velocities_cache.json + metrics: + - nodes/locality/C/ConfigurationSelection_6/node-meta.json: + cache: false + outs: + - nodes/locality/C/ConfigurationSelection_6/selected_configurations.json + params: + - locality_C_ConfigurationSelection_6 + locality_C_ConfigurationSelection_7: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_C_ConfigurationSelection_7 + deps: + - nodes/locality/C/ASEMD_6/metrics_dict.csv + - nodes/locality/C/ASEMD_6/model + - nodes/locality/C/ASEMD_6/node-meta.json + - nodes/locality/C/ASEMD_6/steps_before_stopping.json + - nodes/locality/C/ASEMD_6/trajectory.h5 + - nodes/locality/C/ASEMD_6/velocities_cache.json + metrics: + - nodes/locality/C/ConfigurationSelection_7/node-meta.json: + cache: false + outs: + - nodes/locality/C/ConfigurationSelection_7/selected_configurations.json + params: + - locality_C_ConfigurationSelection_7 + locality_C_ConfigurationSelection_8: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_C_ConfigurationSelection_8 + deps: + - nodes/locality/C/ASEMD_7/metrics_dict.csv + - nodes/locality/C/ASEMD_7/model + - nodes/locality/C/ASEMD_7/node-meta.json + - nodes/locality/C/ASEMD_7/steps_before_stopping.json + - nodes/locality/C/ASEMD_7/trajectory.h5 + - nodes/locality/C/ASEMD_7/velocities_cache.json + metrics: + - nodes/locality/C/ConfigurationSelection_8/node-meta.json: + cache: false + outs: + - nodes/locality/C/ConfigurationSelection_8/selected_configurations.json + params: + - locality_C_ConfigurationSelection_8 + locality_C_ConfigurationSelection_9: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_C_ConfigurationSelection_9 + deps: + - nodes/locality/C/ASEMD_8/metrics_dict.csv + - nodes/locality/C/ASEMD_8/model + - nodes/locality/C/ASEMD_8/node-meta.json + - nodes/locality/C/ASEMD_8/steps_before_stopping.json + - nodes/locality/C/ASEMD_8/trajectory.h5 + - nodes/locality/C/ASEMD_8/velocities_cache.json + metrics: + - nodes/locality/C/ConfigurationSelection_9/node-meta.json: + cache: false + outs: + - nodes/locality/C/ConfigurationSelection_9/selected_configurations.json + params: + - locality_C_ConfigurationSelection_9 + locality_H_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/H/locality_H_ASEMD_checker_list_0/node-meta.json + - nodes/locality/H/locality_H_ASEMD_constraint_list_0/node-meta.json + - nodes/locality/H/locality_H_ASEMD_thermostat/node-meta.json + metrics: + - nodes/locality/H/ASEMD/node-meta.json: + cache: false + - nodes/locality/H/ASEMD/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/H/ASEMD/metrics_dict.csv + - nodes/locality/H/ASEMD/model + - nodes/locality/H/ASEMD/trajectory.h5 + - nodes/locality/H/ASEMD/velocities_cache.json + params: + - locality_H_ASEMD + locality_H_ASEMD_1: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_1 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/H/locality_H_ASEMD_1_checker_list_0/node-meta.json + - nodes/locality/H/locality_H_ASEMD_1_constraint_list_0/node-meta.json + - nodes/locality/H/locality_H_ASEMD_1_thermostat/node-meta.json + metrics: + - nodes/locality/H/ASEMD_1/node-meta.json: + cache: false + - nodes/locality/H/ASEMD_1/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/H/ASEMD_1/metrics_dict.csv + - nodes/locality/H/ASEMD_1/model + - nodes/locality/H/ASEMD_1/trajectory.h5 + - nodes/locality/H/ASEMD_1/velocities_cache.json + params: + - locality_H_ASEMD_1 + locality_H_ASEMD_1_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_H_ASEMD_1_checker_list_0 + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_1_checker_list_0/node-meta.json: + cache: false + params: + - locality_H_ASEMD_1_checker_list_0 + - zntrack.json: + - locality_H_ASEMD_1.checker_list + locality_H_ASEMD_1_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_H_ASEMD_1_constraint_list_0 + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_1_constraint_list_0/node-meta.json: + cache: false + params: + - locality_H_ASEMD_1_constraint_list_0 + - zntrack.json: + - locality_H_ASEMD_1.constraint_list + locality_H_ASEMD_1_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_H_ASEMD_1_thermostat + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_1_thermostat/node-meta.json: + cache: false + params: + - locality_H_ASEMD_1_thermostat + - zntrack.json: + - locality_H_ASEMD_1.thermostat + locality_H_ASEMD_2: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_2 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/H/locality_H_ASEMD_2_checker_list_0/node-meta.json + - nodes/locality/H/locality_H_ASEMD_2_constraint_list_0/node-meta.json + - nodes/locality/H/locality_H_ASEMD_2_thermostat/node-meta.json + metrics: + - nodes/locality/H/ASEMD_2/node-meta.json: + cache: false + - nodes/locality/H/ASEMD_2/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/H/ASEMD_2/metrics_dict.csv + - nodes/locality/H/ASEMD_2/model + - nodes/locality/H/ASEMD_2/trajectory.h5 + - nodes/locality/H/ASEMD_2/velocities_cache.json + params: + - locality_H_ASEMD_2 + locality_H_ASEMD_2_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_H_ASEMD_2_checker_list_0 + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_2_checker_list_0/node-meta.json: + cache: false + params: + - locality_H_ASEMD_2_checker_list_0 + - zntrack.json: + - locality_H_ASEMD_2.checker_list + locality_H_ASEMD_2_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_H_ASEMD_2_constraint_list_0 + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_2_constraint_list_0/node-meta.json: + cache: false + params: + - locality_H_ASEMD_2_constraint_list_0 + - zntrack.json: + - locality_H_ASEMD_2.constraint_list + locality_H_ASEMD_2_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_H_ASEMD_2_thermostat + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_2_thermostat/node-meta.json: + cache: false + params: + - locality_H_ASEMD_2_thermostat + - zntrack.json: + - locality_H_ASEMD_2.thermostat + locality_H_ASEMD_3: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_3 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/H/locality_H_ASEMD_3_checker_list_0/node-meta.json + - nodes/locality/H/locality_H_ASEMD_3_constraint_list_0/node-meta.json + - nodes/locality/H/locality_H_ASEMD_3_thermostat/node-meta.json + metrics: + - nodes/locality/H/ASEMD_3/node-meta.json: + cache: false + - nodes/locality/H/ASEMD_3/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/H/ASEMD_3/metrics_dict.csv + - nodes/locality/H/ASEMD_3/model + - nodes/locality/H/ASEMD_3/trajectory.h5 + - nodes/locality/H/ASEMD_3/velocities_cache.json + params: + - locality_H_ASEMD_3 + locality_H_ASEMD_3_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_H_ASEMD_3_checker_list_0 + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_3_checker_list_0/node-meta.json: + cache: false + params: + - locality_H_ASEMD_3_checker_list_0 + - zntrack.json: + - locality_H_ASEMD_3.checker_list + locality_H_ASEMD_3_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_H_ASEMD_3_constraint_list_0 + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_3_constraint_list_0/node-meta.json: + cache: false + params: + - locality_H_ASEMD_3_constraint_list_0 + - zntrack.json: + - locality_H_ASEMD_3.constraint_list + locality_H_ASEMD_3_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_H_ASEMD_3_thermostat + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_3_thermostat/node-meta.json: + cache: false + params: + - locality_H_ASEMD_3_thermostat + - zntrack.json: + - locality_H_ASEMD_3.thermostat + locality_H_ASEMD_4: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_4 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/H/locality_H_ASEMD_4_checker_list_0/node-meta.json + - nodes/locality/H/locality_H_ASEMD_4_constraint_list_0/node-meta.json + - nodes/locality/H/locality_H_ASEMD_4_thermostat/node-meta.json + metrics: + - nodes/locality/H/ASEMD_4/node-meta.json: + cache: false + - nodes/locality/H/ASEMD_4/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/H/ASEMD_4/metrics_dict.csv + - nodes/locality/H/ASEMD_4/model + - nodes/locality/H/ASEMD_4/trajectory.h5 + - nodes/locality/H/ASEMD_4/velocities_cache.json + params: + - locality_H_ASEMD_4 + locality_H_ASEMD_4_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_H_ASEMD_4_checker_list_0 + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_4_checker_list_0/node-meta.json: + cache: false + params: + - locality_H_ASEMD_4_checker_list_0 + - zntrack.json: + - locality_H_ASEMD_4.checker_list + locality_H_ASEMD_4_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_H_ASEMD_4_constraint_list_0 + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_4_constraint_list_0/node-meta.json: + cache: false + params: + - locality_H_ASEMD_4_constraint_list_0 + - zntrack.json: + - locality_H_ASEMD_4.constraint_list + locality_H_ASEMD_4_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_H_ASEMD_4_thermostat + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_4_thermostat/node-meta.json: + cache: false + params: + - locality_H_ASEMD_4_thermostat + - zntrack.json: + - locality_H_ASEMD_4.thermostat + locality_H_ASEMD_5: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_5 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/H/locality_H_ASEMD_5_checker_list_0/node-meta.json + - nodes/locality/H/locality_H_ASEMD_5_constraint_list_0/node-meta.json + - nodes/locality/H/locality_H_ASEMD_5_thermostat/node-meta.json + metrics: + - nodes/locality/H/ASEMD_5/node-meta.json: + cache: false + - nodes/locality/H/ASEMD_5/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/H/ASEMD_5/metrics_dict.csv + - nodes/locality/H/ASEMD_5/model + - nodes/locality/H/ASEMD_5/trajectory.h5 + - nodes/locality/H/ASEMD_5/velocities_cache.json + params: + - locality_H_ASEMD_5 + locality_H_ASEMD_5_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_H_ASEMD_5_checker_list_0 + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_5_checker_list_0/node-meta.json: + cache: false + params: + - locality_H_ASEMD_5_checker_list_0 + - zntrack.json: + - locality_H_ASEMD_5.checker_list + locality_H_ASEMD_5_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_H_ASEMD_5_constraint_list_0 + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_5_constraint_list_0/node-meta.json: + cache: false + params: + - locality_H_ASEMD_5_constraint_list_0 + - zntrack.json: + - locality_H_ASEMD_5.constraint_list + locality_H_ASEMD_5_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_H_ASEMD_5_thermostat + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_5_thermostat/node-meta.json: + cache: false + params: + - locality_H_ASEMD_5_thermostat + - zntrack.json: + - locality_H_ASEMD_5.thermostat + locality_H_ASEMD_6: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_6 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/H/locality_H_ASEMD_6_checker_list_0/node-meta.json + - nodes/locality/H/locality_H_ASEMD_6_constraint_list_0/node-meta.json + - nodes/locality/H/locality_H_ASEMD_6_thermostat/node-meta.json + metrics: + - nodes/locality/H/ASEMD_6/node-meta.json: + cache: false + - nodes/locality/H/ASEMD_6/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/H/ASEMD_6/metrics_dict.csv + - nodes/locality/H/ASEMD_6/model + - nodes/locality/H/ASEMD_6/trajectory.h5 + - nodes/locality/H/ASEMD_6/velocities_cache.json + params: + - locality_H_ASEMD_6 + locality_H_ASEMD_6_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_H_ASEMD_6_checker_list_0 + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_6_checker_list_0/node-meta.json: + cache: false + params: + - locality_H_ASEMD_6_checker_list_0 + - zntrack.json: + - locality_H_ASEMD_6.checker_list + locality_H_ASEMD_6_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_H_ASEMD_6_constraint_list_0 + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_6_constraint_list_0/node-meta.json: + cache: false + params: + - locality_H_ASEMD_6_constraint_list_0 + - zntrack.json: + - locality_H_ASEMD_6.constraint_list + locality_H_ASEMD_6_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_H_ASEMD_6_thermostat + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_6_thermostat/node-meta.json: + cache: false + params: + - locality_H_ASEMD_6_thermostat + - zntrack.json: + - locality_H_ASEMD_6.thermostat + locality_H_ASEMD_7: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_7 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/H/locality_H_ASEMD_7_checker_list_0/node-meta.json + - nodes/locality/H/locality_H_ASEMD_7_constraint_list_0/node-meta.json + - nodes/locality/H/locality_H_ASEMD_7_thermostat/node-meta.json + metrics: + - nodes/locality/H/ASEMD_7/node-meta.json: + cache: false + - nodes/locality/H/ASEMD_7/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/H/ASEMD_7/metrics_dict.csv + - nodes/locality/H/ASEMD_7/model + - nodes/locality/H/ASEMD_7/trajectory.h5 + - nodes/locality/H/ASEMD_7/velocities_cache.json + params: + - locality_H_ASEMD_7 + locality_H_ASEMD_7_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_H_ASEMD_7_checker_list_0 + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_7_checker_list_0/node-meta.json: + cache: false + params: + - locality_H_ASEMD_7_checker_list_0 + - zntrack.json: + - locality_H_ASEMD_7.checker_list + locality_H_ASEMD_7_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_H_ASEMD_7_constraint_list_0 + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_7_constraint_list_0/node-meta.json: + cache: false + params: + - locality_H_ASEMD_7_constraint_list_0 + - zntrack.json: + - locality_H_ASEMD_7.constraint_list + locality_H_ASEMD_7_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_H_ASEMD_7_thermostat + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_7_thermostat/node-meta.json: + cache: false + params: + - locality_H_ASEMD_7_thermostat + - zntrack.json: + - locality_H_ASEMD_7.thermostat + locality_H_ASEMD_8: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_8 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/H/locality_H_ASEMD_8_checker_list_0/node-meta.json + - nodes/locality/H/locality_H_ASEMD_8_constraint_list_0/node-meta.json + - nodes/locality/H/locality_H_ASEMD_8_thermostat/node-meta.json + metrics: + - nodes/locality/H/ASEMD_8/node-meta.json: + cache: false + - nodes/locality/H/ASEMD_8/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/H/ASEMD_8/metrics_dict.csv + - nodes/locality/H/ASEMD_8/model + - nodes/locality/H/ASEMD_8/trajectory.h5 + - nodes/locality/H/ASEMD_8/velocities_cache.json + params: + - locality_H_ASEMD_8 + locality_H_ASEMD_8_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_H_ASEMD_8_checker_list_0 + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_8_checker_list_0/node-meta.json: + cache: false + params: + - locality_H_ASEMD_8_checker_list_0 + - zntrack.json: + - locality_H_ASEMD_8.checker_list + locality_H_ASEMD_8_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_H_ASEMD_8_constraint_list_0 + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_8_constraint_list_0/node-meta.json: + cache: false + params: + - locality_H_ASEMD_8_constraint_list_0 + - zntrack.json: + - locality_H_ASEMD_8.constraint_list + locality_H_ASEMD_8_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_H_ASEMD_8_thermostat + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_8_thermostat/node-meta.json: + cache: false + params: + - locality_H_ASEMD_8_thermostat + - zntrack.json: + - locality_H_ASEMD_8.thermostat + locality_H_ASEMD_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_H_ASEMD_checker_list_0 + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_checker_list_0/node-meta.json: + cache: false + params: + - locality_H_ASEMD_checker_list_0 + - zntrack.json: + - locality_H_ASEMD.checker_list + locality_H_ASEMD_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_H_ASEMD_constraint_list_0 + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_constraint_list_0/node-meta.json: + cache: false + params: + - locality_H_ASEMD_constraint_list_0 + - zntrack.json: + - locality_H_ASEMD.constraint_list + locality_H_ASEMD_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_H_ASEMD_thermostat + --meta-only + metrics: + - nodes/locality/H/locality_H_ASEMD_thermostat/node-meta.json: + cache: false + params: + - locality_H_ASEMD_thermostat + - zntrack.json: + - locality_H_ASEMD.thermostat + locality_H_AnalyseSingleForceSensitivity: + cmd: zntrack run ipsuite.analysis.sensitivity.AnalyseSingleForceSensitivity --name + locality_H_AnalyseSingleForceSensitivity + deps: + - nodes/locality/H/ASEMD/metrics_dict.csv + - nodes/locality/H/ASEMD/model + - nodes/locality/H/ASEMD/node-meta.json + - nodes/locality/H/ASEMD/steps_before_stopping.json + - nodes/locality/H/ASEMD/trajectory.h5 + - nodes/locality/H/ASEMD/velocities_cache.json + - nodes/locality/H/ASEMD_1/metrics_dict.csv + - nodes/locality/H/ASEMD_1/model + - nodes/locality/H/ASEMD_1/node-meta.json + - nodes/locality/H/ASEMD_1/steps_before_stopping.json + - nodes/locality/H/ASEMD_1/trajectory.h5 + - nodes/locality/H/ASEMD_1/velocities_cache.json + - nodes/locality/H/ASEMD_2/metrics_dict.csv + - nodes/locality/H/ASEMD_2/model + - nodes/locality/H/ASEMD_2/node-meta.json + - nodes/locality/H/ASEMD_2/steps_before_stopping.json + - nodes/locality/H/ASEMD_2/trajectory.h5 + - nodes/locality/H/ASEMD_2/velocities_cache.json + - nodes/locality/H/ASEMD_3/metrics_dict.csv + - nodes/locality/H/ASEMD_3/model + - nodes/locality/H/ASEMD_3/node-meta.json + - nodes/locality/H/ASEMD_3/steps_before_stopping.json + - nodes/locality/H/ASEMD_3/trajectory.h5 + - nodes/locality/H/ASEMD_3/velocities_cache.json + - nodes/locality/H/ASEMD_4/metrics_dict.csv + - nodes/locality/H/ASEMD_4/model + - nodes/locality/H/ASEMD_4/node-meta.json + - nodes/locality/H/ASEMD_4/steps_before_stopping.json + - nodes/locality/H/ASEMD_4/trajectory.h5 + - nodes/locality/H/ASEMD_4/velocities_cache.json + - nodes/locality/H/ASEMD_5/metrics_dict.csv + - nodes/locality/H/ASEMD_5/model + - nodes/locality/H/ASEMD_5/node-meta.json + - nodes/locality/H/ASEMD_5/steps_before_stopping.json + - nodes/locality/H/ASEMD_5/trajectory.h5 + - nodes/locality/H/ASEMD_5/velocities_cache.json + - nodes/locality/H/ASEMD_6/metrics_dict.csv + - nodes/locality/H/ASEMD_6/model + - nodes/locality/H/ASEMD_6/node-meta.json + - nodes/locality/H/ASEMD_6/steps_before_stopping.json + - nodes/locality/H/ASEMD_6/trajectory.h5 + - nodes/locality/H/ASEMD_6/velocities_cache.json + - nodes/locality/H/ASEMD_7/metrics_dict.csv + - nodes/locality/H/ASEMD_7/model + - nodes/locality/H/ASEMD_7/node-meta.json + - nodes/locality/H/ASEMD_7/steps_before_stopping.json + - nodes/locality/H/ASEMD_7/trajectory.h5 + - nodes/locality/H/ASEMD_7/velocities_cache.json + - nodes/locality/H/ASEMD_8/metrics_dict.csv + - nodes/locality/H/ASEMD_8/model + - nodes/locality/H/ASEMD_8/node-meta.json + - nodes/locality/H/ASEMD_8/steps_before_stopping.json + - nodes/locality/H/ASEMD_8/trajectory.h5 + - nodes/locality/H/ASEMD_8/velocities_cache.json + - nodes/locality/H/CP2KSinglePoint_1/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_1/cp2k + - nodes/locality/H/CP2KSinglePoint_1/node-meta.json + - nodes/locality/H/CP2KSinglePoint_2/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_2/cp2k + - nodes/locality/H/CP2KSinglePoint_2/node-meta.json + - nodes/locality/H/CP2KSinglePoint_3/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_3/cp2k + - nodes/locality/H/CP2KSinglePoint_3/node-meta.json + - nodes/locality/H/CP2KSinglePoint_4/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_4/cp2k + - nodes/locality/H/CP2KSinglePoint_4/node-meta.json + - nodes/locality/H/CP2KSinglePoint_5/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_5/cp2k + - nodes/locality/H/CP2KSinglePoint_5/node-meta.json + - nodes/locality/H/CP2KSinglePoint_6/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_6/cp2k + - nodes/locality/H/CP2KSinglePoint_6/node-meta.json + - nodes/locality/H/CP2KSinglePoint_7/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_7/cp2k + - nodes/locality/H/CP2KSinglePoint_7/node-meta.json + - nodes/locality/H/CP2KSinglePoint_8/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_8/cp2k + - nodes/locality/H/CP2KSinglePoint_8/node-meta.json + - nodes/locality/H/CP2KSinglePoint_9/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_9/cp2k + - nodes/locality/H/CP2KSinglePoint_9/node-meta.json + metrics: + - nodes/locality/H/AnalyseSingleForceSensitivity/node-meta.json: + cache: false + outs: + - nodes/locality/H/AnalyseSingleForceSensitivity/sensitivity.csv + - nodes/locality/H/AnalyseSingleForceSensitivity/sensitivity.png + params: + - locality_H_AnalyseSingleForceSensitivity + locality_H_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_1 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/H/ConfigurationSelection_1/node-meta.json + - nodes/locality/H/ConfigurationSelection_1/selected_configurations.json + metrics: + - nodes/locality/H/CP2KSinglePoint_1/node-meta.json: + cache: false + outs: + - nodes/locality/H/CP2KSinglePoint_1/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_1/cp2k + params: + - cp2k.yaml: null + locality_H_CP2KSinglePoint_2: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_2 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/H/ConfigurationSelection_2/node-meta.json + - nodes/locality/H/ConfigurationSelection_2/selected_configurations.json + metrics: + - nodes/locality/H/CP2KSinglePoint_2/node-meta.json: + cache: false + outs: + - nodes/locality/H/CP2KSinglePoint_2/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_2/cp2k + params: + - cp2k.yaml: null + locality_H_CP2KSinglePoint_3: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_3 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/H/ConfigurationSelection_3/node-meta.json + - nodes/locality/H/ConfigurationSelection_3/selected_configurations.json + metrics: + - nodes/locality/H/CP2KSinglePoint_3/node-meta.json: + cache: false + outs: + - nodes/locality/H/CP2KSinglePoint_3/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_3/cp2k + params: + - cp2k.yaml: null + locality_H_CP2KSinglePoint_4: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_4 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/H/ConfigurationSelection_4/node-meta.json + - nodes/locality/H/ConfigurationSelection_4/selected_configurations.json + metrics: + - nodes/locality/H/CP2KSinglePoint_4/node-meta.json: + cache: false + outs: + - nodes/locality/H/CP2KSinglePoint_4/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_4/cp2k + params: + - cp2k.yaml: null + locality_H_CP2KSinglePoint_5: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_5 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/H/ConfigurationSelection_5/node-meta.json + - nodes/locality/H/ConfigurationSelection_5/selected_configurations.json + metrics: + - nodes/locality/H/CP2KSinglePoint_5/node-meta.json: + cache: false + outs: + - nodes/locality/H/CP2KSinglePoint_5/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_5/cp2k + params: + - cp2k.yaml: null + locality_H_CP2KSinglePoint_6: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_6 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/H/ConfigurationSelection_6/node-meta.json + - nodes/locality/H/ConfigurationSelection_6/selected_configurations.json + metrics: + - nodes/locality/H/CP2KSinglePoint_6/node-meta.json: + cache: false + outs: + - nodes/locality/H/CP2KSinglePoint_6/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_6/cp2k + params: + - cp2k.yaml: null + locality_H_CP2KSinglePoint_7: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_7 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/H/ConfigurationSelection_7/node-meta.json + - nodes/locality/H/ConfigurationSelection_7/selected_configurations.json + metrics: + - nodes/locality/H/CP2KSinglePoint_7/node-meta.json: + cache: false + outs: + - nodes/locality/H/CP2KSinglePoint_7/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_7/cp2k + params: + - cp2k.yaml: null + locality_H_CP2KSinglePoint_8: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_8 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/H/ConfigurationSelection_8/node-meta.json + - nodes/locality/H/ConfigurationSelection_8/selected_configurations.json + metrics: + - nodes/locality/H/CP2KSinglePoint_8/node-meta.json: + cache: false + outs: + - nodes/locality/H/CP2KSinglePoint_8/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_8/cp2k + params: + - cp2k.yaml: null + locality_H_CP2KSinglePoint_9: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_9 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/H/ConfigurationSelection_9/node-meta.json + - nodes/locality/H/ConfigurationSelection_9/selected_configurations.json + metrics: + - nodes/locality/H/CP2KSinglePoint_9/node-meta.json: + cache: false + outs: + - nodes/locality/H/CP2KSinglePoint_9/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_9/cp2k + params: + - cp2k.yaml: null + locality_H_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_H_ConfigurationSelection_1 + deps: + - nodes/locality/H/ASEMD/metrics_dict.csv + - nodes/locality/H/ASEMD/model + - nodes/locality/H/ASEMD/node-meta.json + - nodes/locality/H/ASEMD/steps_before_stopping.json + - nodes/locality/H/ASEMD/trajectory.h5 + - nodes/locality/H/ASEMD/velocities_cache.json + metrics: + - nodes/locality/H/ConfigurationSelection_1/node-meta.json: + cache: false + outs: + - nodes/locality/H/ConfigurationSelection_1/selected_configurations.json + params: + - locality_H_ConfigurationSelection_1 + locality_H_ConfigurationSelection_2: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_H_ConfigurationSelection_2 + deps: + - nodes/locality/H/ASEMD_1/metrics_dict.csv + - nodes/locality/H/ASEMD_1/model + - nodes/locality/H/ASEMD_1/node-meta.json + - nodes/locality/H/ASEMD_1/steps_before_stopping.json + - nodes/locality/H/ASEMD_1/trajectory.h5 + - nodes/locality/H/ASEMD_1/velocities_cache.json + metrics: + - nodes/locality/H/ConfigurationSelection_2/node-meta.json: + cache: false + outs: + - nodes/locality/H/ConfigurationSelection_2/selected_configurations.json + params: + - locality_H_ConfigurationSelection_2 + locality_H_ConfigurationSelection_3: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_H_ConfigurationSelection_3 + deps: + - nodes/locality/H/ASEMD_2/metrics_dict.csv + - nodes/locality/H/ASEMD_2/model + - nodes/locality/H/ASEMD_2/node-meta.json + - nodes/locality/H/ASEMD_2/steps_before_stopping.json + - nodes/locality/H/ASEMD_2/trajectory.h5 + - nodes/locality/H/ASEMD_2/velocities_cache.json + metrics: + - nodes/locality/H/ConfigurationSelection_3/node-meta.json: + cache: false + outs: + - nodes/locality/H/ConfigurationSelection_3/selected_configurations.json + params: + - locality_H_ConfigurationSelection_3 + locality_H_ConfigurationSelection_4: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_H_ConfigurationSelection_4 + deps: + - nodes/locality/H/ASEMD_3/metrics_dict.csv + - nodes/locality/H/ASEMD_3/model + - nodes/locality/H/ASEMD_3/node-meta.json + - nodes/locality/H/ASEMD_3/steps_before_stopping.json + - nodes/locality/H/ASEMD_3/trajectory.h5 + - nodes/locality/H/ASEMD_3/velocities_cache.json + metrics: + - nodes/locality/H/ConfigurationSelection_4/node-meta.json: + cache: false + outs: + - nodes/locality/H/ConfigurationSelection_4/selected_configurations.json + params: + - locality_H_ConfigurationSelection_4 + locality_H_ConfigurationSelection_5: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_H_ConfigurationSelection_5 + deps: + - nodes/locality/H/ASEMD_4/metrics_dict.csv + - nodes/locality/H/ASEMD_4/model + - nodes/locality/H/ASEMD_4/node-meta.json + - nodes/locality/H/ASEMD_4/steps_before_stopping.json + - nodes/locality/H/ASEMD_4/trajectory.h5 + - nodes/locality/H/ASEMD_4/velocities_cache.json + metrics: + - nodes/locality/H/ConfigurationSelection_5/node-meta.json: + cache: false + outs: + - nodes/locality/H/ConfigurationSelection_5/selected_configurations.json + params: + - locality_H_ConfigurationSelection_5 + locality_H_ConfigurationSelection_6: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_H_ConfigurationSelection_6 + deps: + - nodes/locality/H/ASEMD_5/metrics_dict.csv + - nodes/locality/H/ASEMD_5/model + - nodes/locality/H/ASEMD_5/node-meta.json + - nodes/locality/H/ASEMD_5/steps_before_stopping.json + - nodes/locality/H/ASEMD_5/trajectory.h5 + - nodes/locality/H/ASEMD_5/velocities_cache.json + metrics: + - nodes/locality/H/ConfigurationSelection_6/node-meta.json: + cache: false + outs: + - nodes/locality/H/ConfigurationSelection_6/selected_configurations.json + params: + - locality_H_ConfigurationSelection_6 + locality_H_ConfigurationSelection_7: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_H_ConfigurationSelection_7 + deps: + - nodes/locality/H/ASEMD_6/metrics_dict.csv + - nodes/locality/H/ASEMD_6/model + - nodes/locality/H/ASEMD_6/node-meta.json + - nodes/locality/H/ASEMD_6/steps_before_stopping.json + - nodes/locality/H/ASEMD_6/trajectory.h5 + - nodes/locality/H/ASEMD_6/velocities_cache.json + metrics: + - nodes/locality/H/ConfigurationSelection_7/node-meta.json: + cache: false + outs: + - nodes/locality/H/ConfigurationSelection_7/selected_configurations.json + params: + - locality_H_ConfigurationSelection_7 + locality_H_ConfigurationSelection_8: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_H_ConfigurationSelection_8 + deps: + - nodes/locality/H/ASEMD_7/metrics_dict.csv + - nodes/locality/H/ASEMD_7/model + - nodes/locality/H/ASEMD_7/node-meta.json + - nodes/locality/H/ASEMD_7/steps_before_stopping.json + - nodes/locality/H/ASEMD_7/trajectory.h5 + - nodes/locality/H/ASEMD_7/velocities_cache.json + metrics: + - nodes/locality/H/ConfigurationSelection_8/node-meta.json: + cache: false + outs: + - nodes/locality/H/ConfigurationSelection_8/selected_configurations.json + params: + - locality_H_ConfigurationSelection_8 + locality_H_ConfigurationSelection_9: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_H_ConfigurationSelection_9 + deps: + - nodes/locality/H/ASEMD_8/metrics_dict.csv + - nodes/locality/H/ASEMD_8/model + - nodes/locality/H/ASEMD_8/node-meta.json + - nodes/locality/H/ASEMD_8/steps_before_stopping.json + - nodes/locality/H/ASEMD_8/trajectory.h5 + - nodes/locality/H/ASEMD_8/velocities_cache.json + metrics: + - nodes/locality/H/ConfigurationSelection_9/node-meta.json: + cache: false + outs: + - nodes/locality/H/ConfigurationSelection_9/selected_configurations.json + params: + - locality_H_ConfigurationSelection_9 + locality_O_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_O_ASEMD + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/O/locality_O_ASEMD_checker_list_0/node-meta.json + - nodes/locality/O/locality_O_ASEMD_constraint_list_0/node-meta.json + - nodes/locality/O/locality_O_ASEMD_thermostat/node-meta.json + metrics: + - nodes/locality/O/ASEMD/node-meta.json: + cache: false + - nodes/locality/O/ASEMD/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/O/ASEMD/metrics_dict.csv + - nodes/locality/O/ASEMD/model + - nodes/locality/O/ASEMD/trajectory.h5 + - nodes/locality/O/ASEMD/velocities_cache.json + params: + - locality_O_ASEMD + locality_O_ASEMD_1: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_O_ASEMD_1 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/O/locality_O_ASEMD_1_checker_list_0/node-meta.json + - nodes/locality/O/locality_O_ASEMD_1_constraint_list_0/node-meta.json + - nodes/locality/O/locality_O_ASEMD_1_thermostat/node-meta.json + metrics: + - nodes/locality/O/ASEMD_1/node-meta.json: + cache: false + - nodes/locality/O/ASEMD_1/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/O/ASEMD_1/metrics_dict.csv + - nodes/locality/O/ASEMD_1/model + - nodes/locality/O/ASEMD_1/trajectory.h5 + - nodes/locality/O/ASEMD_1/velocities_cache.json + params: + - locality_O_ASEMD_1 + locality_O_ASEMD_1_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_O_ASEMD_1_checker_list_0 + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_1_checker_list_0/node-meta.json: + cache: false + params: + - locality_O_ASEMD_1_checker_list_0 + - zntrack.json: + - locality_O_ASEMD_1.checker_list + locality_O_ASEMD_1_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_O_ASEMD_1_constraint_list_0 + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_1_constraint_list_0/node-meta.json: + cache: false + params: + - locality_O_ASEMD_1_constraint_list_0 + - zntrack.json: + - locality_O_ASEMD_1.constraint_list + locality_O_ASEMD_1_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_O_ASEMD_1_thermostat + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_1_thermostat/node-meta.json: + cache: false + params: + - locality_O_ASEMD_1_thermostat + - zntrack.json: + - locality_O_ASEMD_1.thermostat + locality_O_ASEMD_2: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_O_ASEMD_2 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/O/locality_O_ASEMD_2_checker_list_0/node-meta.json + - nodes/locality/O/locality_O_ASEMD_2_constraint_list_0/node-meta.json + - nodes/locality/O/locality_O_ASEMD_2_thermostat/node-meta.json + metrics: + - nodes/locality/O/ASEMD_2/node-meta.json: + cache: false + - nodes/locality/O/ASEMD_2/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/O/ASEMD_2/metrics_dict.csv + - nodes/locality/O/ASEMD_2/model + - nodes/locality/O/ASEMD_2/trajectory.h5 + - nodes/locality/O/ASEMD_2/velocities_cache.json + params: + - locality_O_ASEMD_2 + locality_O_ASEMD_2_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_O_ASEMD_2_checker_list_0 + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_2_checker_list_0/node-meta.json: + cache: false + params: + - locality_O_ASEMD_2_checker_list_0 + - zntrack.json: + - locality_O_ASEMD_2.checker_list + locality_O_ASEMD_2_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_O_ASEMD_2_constraint_list_0 + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_2_constraint_list_0/node-meta.json: + cache: false + params: + - locality_O_ASEMD_2_constraint_list_0 + - zntrack.json: + - locality_O_ASEMD_2.constraint_list + locality_O_ASEMD_2_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_O_ASEMD_2_thermostat + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_2_thermostat/node-meta.json: + cache: false + params: + - locality_O_ASEMD_2_thermostat + - zntrack.json: + - locality_O_ASEMD_2.thermostat + locality_O_ASEMD_3: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_O_ASEMD_3 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/O/locality_O_ASEMD_3_checker_list_0/node-meta.json + - nodes/locality/O/locality_O_ASEMD_3_constraint_list_0/node-meta.json + - nodes/locality/O/locality_O_ASEMD_3_thermostat/node-meta.json + metrics: + - nodes/locality/O/ASEMD_3/node-meta.json: + cache: false + - nodes/locality/O/ASEMD_3/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/O/ASEMD_3/metrics_dict.csv + - nodes/locality/O/ASEMD_3/model + - nodes/locality/O/ASEMD_3/trajectory.h5 + - nodes/locality/O/ASEMD_3/velocities_cache.json + params: + - locality_O_ASEMD_3 + locality_O_ASEMD_3_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_O_ASEMD_3_checker_list_0 + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_3_checker_list_0/node-meta.json: + cache: false + params: + - locality_O_ASEMD_3_checker_list_0 + - zntrack.json: + - locality_O_ASEMD_3.checker_list + locality_O_ASEMD_3_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_O_ASEMD_3_constraint_list_0 + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_3_constraint_list_0/node-meta.json: + cache: false + params: + - locality_O_ASEMD_3_constraint_list_0 + - zntrack.json: + - locality_O_ASEMD_3.constraint_list + locality_O_ASEMD_3_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_O_ASEMD_3_thermostat + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_3_thermostat/node-meta.json: + cache: false + params: + - locality_O_ASEMD_3_thermostat + - zntrack.json: + - locality_O_ASEMD_3.thermostat + locality_O_ASEMD_4: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_O_ASEMD_4 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/O/locality_O_ASEMD_4_checker_list_0/node-meta.json + - nodes/locality/O/locality_O_ASEMD_4_constraint_list_0/node-meta.json + - nodes/locality/O/locality_O_ASEMD_4_thermostat/node-meta.json + metrics: + - nodes/locality/O/ASEMD_4/node-meta.json: + cache: false + - nodes/locality/O/ASEMD_4/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/O/ASEMD_4/metrics_dict.csv + - nodes/locality/O/ASEMD_4/model + - nodes/locality/O/ASEMD_4/trajectory.h5 + - nodes/locality/O/ASEMD_4/velocities_cache.json + params: + - locality_O_ASEMD_4 + locality_O_ASEMD_4_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_O_ASEMD_4_checker_list_0 + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_4_checker_list_0/node-meta.json: + cache: false + params: + - locality_O_ASEMD_4_checker_list_0 + - zntrack.json: + - locality_O_ASEMD_4.checker_list + locality_O_ASEMD_4_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_O_ASEMD_4_constraint_list_0 + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_4_constraint_list_0/node-meta.json: + cache: false + params: + - locality_O_ASEMD_4_constraint_list_0 + - zntrack.json: + - locality_O_ASEMD_4.constraint_list + locality_O_ASEMD_4_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_O_ASEMD_4_thermostat + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_4_thermostat/node-meta.json: + cache: false + params: + - locality_O_ASEMD_4_thermostat + - zntrack.json: + - locality_O_ASEMD_4.thermostat + locality_O_ASEMD_5: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_O_ASEMD_5 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/O/locality_O_ASEMD_5_checker_list_0/node-meta.json + - nodes/locality/O/locality_O_ASEMD_5_constraint_list_0/node-meta.json + - nodes/locality/O/locality_O_ASEMD_5_thermostat/node-meta.json + metrics: + - nodes/locality/O/ASEMD_5/node-meta.json: + cache: false + - nodes/locality/O/ASEMD_5/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/O/ASEMD_5/metrics_dict.csv + - nodes/locality/O/ASEMD_5/model + - nodes/locality/O/ASEMD_5/trajectory.h5 + - nodes/locality/O/ASEMD_5/velocities_cache.json + params: + - locality_O_ASEMD_5 + locality_O_ASEMD_5_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_O_ASEMD_5_checker_list_0 + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_5_checker_list_0/node-meta.json: + cache: false + params: + - locality_O_ASEMD_5_checker_list_0 + - zntrack.json: + - locality_O_ASEMD_5.checker_list + locality_O_ASEMD_5_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_O_ASEMD_5_constraint_list_0 + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_5_constraint_list_0/node-meta.json: + cache: false + params: + - locality_O_ASEMD_5_constraint_list_0 + - zntrack.json: + - locality_O_ASEMD_5.constraint_list + locality_O_ASEMD_5_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_O_ASEMD_5_thermostat + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_5_thermostat/node-meta.json: + cache: false + params: + - locality_O_ASEMD_5_thermostat + - zntrack.json: + - locality_O_ASEMD_5.thermostat + locality_O_ASEMD_6: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_O_ASEMD_6 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/O/locality_O_ASEMD_6_checker_list_0/node-meta.json + - nodes/locality/O/locality_O_ASEMD_6_constraint_list_0/node-meta.json + - nodes/locality/O/locality_O_ASEMD_6_thermostat/node-meta.json + metrics: + - nodes/locality/O/ASEMD_6/node-meta.json: + cache: false + - nodes/locality/O/ASEMD_6/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/O/ASEMD_6/metrics_dict.csv + - nodes/locality/O/ASEMD_6/model + - nodes/locality/O/ASEMD_6/trajectory.h5 + - nodes/locality/O/ASEMD_6/velocities_cache.json + params: + - locality_O_ASEMD_6 + locality_O_ASEMD_6_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_O_ASEMD_6_checker_list_0 + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_6_checker_list_0/node-meta.json: + cache: false + params: + - locality_O_ASEMD_6_checker_list_0 + - zntrack.json: + - locality_O_ASEMD_6.checker_list + locality_O_ASEMD_6_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_O_ASEMD_6_constraint_list_0 + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_6_constraint_list_0/node-meta.json: + cache: false + params: + - locality_O_ASEMD_6_constraint_list_0 + - zntrack.json: + - locality_O_ASEMD_6.constraint_list + locality_O_ASEMD_6_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_O_ASEMD_6_thermostat + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_6_thermostat/node-meta.json: + cache: false + params: + - locality_O_ASEMD_6_thermostat + - zntrack.json: + - locality_O_ASEMD_6.thermostat + locality_O_ASEMD_7: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_O_ASEMD_7 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/O/locality_O_ASEMD_7_checker_list_0/node-meta.json + - nodes/locality/O/locality_O_ASEMD_7_constraint_list_0/node-meta.json + - nodes/locality/O/locality_O_ASEMD_7_thermostat/node-meta.json + metrics: + - nodes/locality/O/ASEMD_7/node-meta.json: + cache: false + - nodes/locality/O/ASEMD_7/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/O/ASEMD_7/metrics_dict.csv + - nodes/locality/O/ASEMD_7/model + - nodes/locality/O/ASEMD_7/trajectory.h5 + - nodes/locality/O/ASEMD_7/velocities_cache.json + params: + - locality_O_ASEMD_7 + locality_O_ASEMD_7_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_O_ASEMD_7_checker_list_0 + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_7_checker_list_0/node-meta.json: + cache: false + params: + - locality_O_ASEMD_7_checker_list_0 + - zntrack.json: + - locality_O_ASEMD_7.checker_list + locality_O_ASEMD_7_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_O_ASEMD_7_constraint_list_0 + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_7_constraint_list_0/node-meta.json: + cache: false + params: + - locality_O_ASEMD_7_constraint_list_0 + - zntrack.json: + - locality_O_ASEMD_7.constraint_list + locality_O_ASEMD_7_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_O_ASEMD_7_thermostat + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_7_thermostat/node-meta.json: + cache: false + params: + - locality_O_ASEMD_7_thermostat + - zntrack.json: + - locality_O_ASEMD_7.thermostat + locality_O_ASEMD_8: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_O_ASEMD_8 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/O/locality_O_ASEMD_8_checker_list_0/node-meta.json + - nodes/locality/O/locality_O_ASEMD_8_constraint_list_0/node-meta.json + - nodes/locality/O/locality_O_ASEMD_8_thermostat/node-meta.json + metrics: + - nodes/locality/O/ASEMD_8/node-meta.json: + cache: false + - nodes/locality/O/ASEMD_8/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/O/ASEMD_8/metrics_dict.csv + - nodes/locality/O/ASEMD_8/model + - nodes/locality/O/ASEMD_8/trajectory.h5 + - nodes/locality/O/ASEMD_8/velocities_cache.json + params: + - locality_O_ASEMD_8 + locality_O_ASEMD_8_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_O_ASEMD_8_checker_list_0 + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_8_checker_list_0/node-meta.json: + cache: false + params: + - locality_O_ASEMD_8_checker_list_0 + - zntrack.json: + - locality_O_ASEMD_8.checker_list + locality_O_ASEMD_8_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_O_ASEMD_8_constraint_list_0 + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_8_constraint_list_0/node-meta.json: + cache: false + params: + - locality_O_ASEMD_8_constraint_list_0 + - zntrack.json: + - locality_O_ASEMD_8.constraint_list + locality_O_ASEMD_8_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_O_ASEMD_8_thermostat + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_8_thermostat/node-meta.json: + cache: false + params: + - locality_O_ASEMD_8_thermostat + - zntrack.json: + - locality_O_ASEMD_8.thermostat + locality_O_ASEMD_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_O_ASEMD_checker_list_0 + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_checker_list_0/node-meta.json: + cache: false + params: + - locality_O_ASEMD_checker_list_0 + - zntrack.json: + - locality_O_ASEMD.checker_list + locality_O_ASEMD_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_O_ASEMD_constraint_list_0 + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_constraint_list_0/node-meta.json: + cache: false + params: + - locality_O_ASEMD_constraint_list_0 + - zntrack.json: + - locality_O_ASEMD.constraint_list + locality_O_ASEMD_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_O_ASEMD_thermostat + --meta-only + metrics: + - nodes/locality/O/locality_O_ASEMD_thermostat/node-meta.json: + cache: false + params: + - locality_O_ASEMD_thermostat + - zntrack.json: + - locality_O_ASEMD.thermostat + locality_O_AnalyseSingleForceSensitivity: + cmd: zntrack run ipsuite.analysis.sensitivity.AnalyseSingleForceSensitivity --name + locality_O_AnalyseSingleForceSensitivity + deps: + - nodes/locality/O/ASEMD/metrics_dict.csv + - nodes/locality/O/ASEMD/model + - nodes/locality/O/ASEMD/node-meta.json + - nodes/locality/O/ASEMD/steps_before_stopping.json + - nodes/locality/O/ASEMD/trajectory.h5 + - nodes/locality/O/ASEMD/velocities_cache.json + - nodes/locality/O/ASEMD_1/metrics_dict.csv + - nodes/locality/O/ASEMD_1/model + - nodes/locality/O/ASEMD_1/node-meta.json + - nodes/locality/O/ASEMD_1/steps_before_stopping.json + - nodes/locality/O/ASEMD_1/trajectory.h5 + - nodes/locality/O/ASEMD_1/velocities_cache.json + - nodes/locality/O/ASEMD_2/metrics_dict.csv + - nodes/locality/O/ASEMD_2/model + - nodes/locality/O/ASEMD_2/node-meta.json + - nodes/locality/O/ASEMD_2/steps_before_stopping.json + - nodes/locality/O/ASEMD_2/trajectory.h5 + - nodes/locality/O/ASEMD_2/velocities_cache.json + - nodes/locality/O/ASEMD_3/metrics_dict.csv + - nodes/locality/O/ASEMD_3/model + - nodes/locality/O/ASEMD_3/node-meta.json + - nodes/locality/O/ASEMD_3/steps_before_stopping.json + - nodes/locality/O/ASEMD_3/trajectory.h5 + - nodes/locality/O/ASEMD_3/velocities_cache.json + - nodes/locality/O/ASEMD_4/metrics_dict.csv + - nodes/locality/O/ASEMD_4/model + - nodes/locality/O/ASEMD_4/node-meta.json + - nodes/locality/O/ASEMD_4/steps_before_stopping.json + - nodes/locality/O/ASEMD_4/trajectory.h5 + - nodes/locality/O/ASEMD_4/velocities_cache.json + - nodes/locality/O/ASEMD_5/metrics_dict.csv + - nodes/locality/O/ASEMD_5/model + - nodes/locality/O/ASEMD_5/node-meta.json + - nodes/locality/O/ASEMD_5/steps_before_stopping.json + - nodes/locality/O/ASEMD_5/trajectory.h5 + - nodes/locality/O/ASEMD_5/velocities_cache.json + - nodes/locality/O/ASEMD_6/metrics_dict.csv + - nodes/locality/O/ASEMD_6/model + - nodes/locality/O/ASEMD_6/node-meta.json + - nodes/locality/O/ASEMD_6/steps_before_stopping.json + - nodes/locality/O/ASEMD_6/trajectory.h5 + - nodes/locality/O/ASEMD_6/velocities_cache.json + - nodes/locality/O/ASEMD_7/metrics_dict.csv + - nodes/locality/O/ASEMD_7/model + - nodes/locality/O/ASEMD_7/node-meta.json + - nodes/locality/O/ASEMD_7/steps_before_stopping.json + - nodes/locality/O/ASEMD_7/trajectory.h5 + - nodes/locality/O/ASEMD_7/velocities_cache.json + - nodes/locality/O/ASEMD_8/metrics_dict.csv + - nodes/locality/O/ASEMD_8/model + - nodes/locality/O/ASEMD_8/node-meta.json + - nodes/locality/O/ASEMD_8/steps_before_stopping.json + - nodes/locality/O/ASEMD_8/trajectory.h5 + - nodes/locality/O/ASEMD_8/velocities_cache.json + - nodes/locality/O/CP2KSinglePoint_1/atoms.h5 + - nodes/locality/O/CP2KSinglePoint_1/cp2k + - nodes/locality/O/CP2KSinglePoint_1/node-meta.json + - nodes/locality/O/CP2KSinglePoint_2/atoms.h5 + - nodes/locality/O/CP2KSinglePoint_2/cp2k + - nodes/locality/O/CP2KSinglePoint_2/node-meta.json + - nodes/locality/O/CP2KSinglePoint_3/atoms.h5 + - nodes/locality/O/CP2KSinglePoint_3/cp2k + - nodes/locality/O/CP2KSinglePoint_3/node-meta.json + - nodes/locality/O/CP2KSinglePoint_4/atoms.h5 + - nodes/locality/O/CP2KSinglePoint_4/cp2k + - nodes/locality/O/CP2KSinglePoint_4/node-meta.json + - nodes/locality/O/CP2KSinglePoint_5/atoms.h5 + - nodes/locality/O/CP2KSinglePoint_5/cp2k + - nodes/locality/O/CP2KSinglePoint_5/node-meta.json + - nodes/locality/O/CP2KSinglePoint_6/atoms.h5 + - nodes/locality/O/CP2KSinglePoint_6/cp2k + - nodes/locality/O/CP2KSinglePoint_6/node-meta.json + - nodes/locality/O/CP2KSinglePoint_7/atoms.h5 + - nodes/locality/O/CP2KSinglePoint_7/cp2k + - nodes/locality/O/CP2KSinglePoint_7/node-meta.json + - nodes/locality/O/CP2KSinglePoint_8/atoms.h5 + - nodes/locality/O/CP2KSinglePoint_8/cp2k + - nodes/locality/O/CP2KSinglePoint_8/node-meta.json + - nodes/locality/O/CP2KSinglePoint_9/atoms.h5 + - nodes/locality/O/CP2KSinglePoint_9/cp2k + - nodes/locality/O/CP2KSinglePoint_9/node-meta.json + metrics: + - nodes/locality/O/AnalyseSingleForceSensitivity/node-meta.json: + cache: false + outs: + - nodes/locality/O/AnalyseSingleForceSensitivity/sensitivity.csv + - nodes/locality/O/AnalyseSingleForceSensitivity/sensitivity.png + params: + - locality_O_AnalyseSingleForceSensitivity + locality_O_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_O_CP2KSinglePoint_1 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/O/ConfigurationSelection_1/node-meta.json + - nodes/locality/O/ConfigurationSelection_1/selected_configurations.json + metrics: + - nodes/locality/O/CP2KSinglePoint_1/node-meta.json: + cache: false + outs: + - nodes/locality/O/CP2KSinglePoint_1/atoms.h5 + - nodes/locality/O/CP2KSinglePoint_1/cp2k + params: + - cp2k.yaml: null + locality_O_CP2KSinglePoint_2: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_O_CP2KSinglePoint_2 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/O/ConfigurationSelection_2/node-meta.json + - nodes/locality/O/ConfigurationSelection_2/selected_configurations.json + metrics: + - nodes/locality/O/CP2KSinglePoint_2/node-meta.json: + cache: false + outs: + - nodes/locality/O/CP2KSinglePoint_2/atoms.h5 + - nodes/locality/O/CP2KSinglePoint_2/cp2k + params: + - cp2k.yaml: null + locality_O_CP2KSinglePoint_3: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_O_CP2KSinglePoint_3 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/O/ConfigurationSelection_3/node-meta.json + - nodes/locality/O/ConfigurationSelection_3/selected_configurations.json + metrics: + - nodes/locality/O/CP2KSinglePoint_3/node-meta.json: + cache: false + outs: + - nodes/locality/O/CP2KSinglePoint_3/atoms.h5 + - nodes/locality/O/CP2KSinglePoint_3/cp2k + params: + - cp2k.yaml: null + locality_O_CP2KSinglePoint_4: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_O_CP2KSinglePoint_4 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/O/ConfigurationSelection_4/node-meta.json + - nodes/locality/O/ConfigurationSelection_4/selected_configurations.json + metrics: + - nodes/locality/O/CP2KSinglePoint_4/node-meta.json: + cache: false + outs: + - nodes/locality/O/CP2KSinglePoint_4/atoms.h5 + - nodes/locality/O/CP2KSinglePoint_4/cp2k + params: + - cp2k.yaml: null + locality_O_CP2KSinglePoint_5: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_O_CP2KSinglePoint_5 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/O/ConfigurationSelection_5/node-meta.json + - nodes/locality/O/ConfigurationSelection_5/selected_configurations.json + metrics: + - nodes/locality/O/CP2KSinglePoint_5/node-meta.json: + cache: false + outs: + - nodes/locality/O/CP2KSinglePoint_5/atoms.h5 + - nodes/locality/O/CP2KSinglePoint_5/cp2k + params: + - cp2k.yaml: null + locality_O_CP2KSinglePoint_6: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_O_CP2KSinglePoint_6 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/O/ConfigurationSelection_6/node-meta.json + - nodes/locality/O/ConfigurationSelection_6/selected_configurations.json + metrics: + - nodes/locality/O/CP2KSinglePoint_6/node-meta.json: + cache: false + outs: + - nodes/locality/O/CP2KSinglePoint_6/atoms.h5 + - nodes/locality/O/CP2KSinglePoint_6/cp2k + params: + - cp2k.yaml: null + locality_O_CP2KSinglePoint_7: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_O_CP2KSinglePoint_7 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/O/ConfigurationSelection_7/node-meta.json + - nodes/locality/O/ConfigurationSelection_7/selected_configurations.json + metrics: + - nodes/locality/O/CP2KSinglePoint_7/node-meta.json: + cache: false + outs: + - nodes/locality/O/CP2KSinglePoint_7/atoms.h5 + - nodes/locality/O/CP2KSinglePoint_7/cp2k + params: + - cp2k.yaml: null + locality_O_CP2KSinglePoint_8: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_O_CP2KSinglePoint_8 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/O/ConfigurationSelection_8/node-meta.json + - nodes/locality/O/ConfigurationSelection_8/selected_configurations.json + metrics: + - nodes/locality/O/CP2KSinglePoint_8/node-meta.json: + cache: false + outs: + - nodes/locality/O/CP2KSinglePoint_8/atoms.h5 + - nodes/locality/O/CP2KSinglePoint_8/cp2k + params: + - cp2k.yaml: null + locality_O_CP2KSinglePoint_9: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_O_CP2KSinglePoint_9 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/O/ConfigurationSelection_9/node-meta.json + - nodes/locality/O/ConfigurationSelection_9/selected_configurations.json + metrics: + - nodes/locality/O/CP2KSinglePoint_9/node-meta.json: + cache: false + outs: + - nodes/locality/O/CP2KSinglePoint_9/atoms.h5 + - nodes/locality/O/CP2KSinglePoint_9/cp2k + params: + - cp2k.yaml: null + locality_O_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_O_ConfigurationSelection_1 + deps: + - nodes/locality/O/ASEMD/metrics_dict.csv + - nodes/locality/O/ASEMD/model + - nodes/locality/O/ASEMD/node-meta.json + - nodes/locality/O/ASEMD/steps_before_stopping.json + - nodes/locality/O/ASEMD/trajectory.h5 + - nodes/locality/O/ASEMD/velocities_cache.json + metrics: + - nodes/locality/O/ConfigurationSelection_1/node-meta.json: + cache: false + outs: + - nodes/locality/O/ConfigurationSelection_1/selected_configurations.json + params: + - locality_O_ConfigurationSelection_1 + locality_O_ConfigurationSelection_2: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_O_ConfigurationSelection_2 + deps: + - nodes/locality/O/ASEMD_1/metrics_dict.csv + - nodes/locality/O/ASEMD_1/model + - nodes/locality/O/ASEMD_1/node-meta.json + - nodes/locality/O/ASEMD_1/steps_before_stopping.json + - nodes/locality/O/ASEMD_1/trajectory.h5 + - nodes/locality/O/ASEMD_1/velocities_cache.json + metrics: + - nodes/locality/O/ConfigurationSelection_2/node-meta.json: + cache: false + outs: + - nodes/locality/O/ConfigurationSelection_2/selected_configurations.json + params: + - locality_O_ConfigurationSelection_2 + locality_O_ConfigurationSelection_3: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_O_ConfigurationSelection_3 + deps: + - nodes/locality/O/ASEMD_2/metrics_dict.csv + - nodes/locality/O/ASEMD_2/model + - nodes/locality/O/ASEMD_2/node-meta.json + - nodes/locality/O/ASEMD_2/steps_before_stopping.json + - nodes/locality/O/ASEMD_2/trajectory.h5 + - nodes/locality/O/ASEMD_2/velocities_cache.json + metrics: + - nodes/locality/O/ConfigurationSelection_3/node-meta.json: + cache: false + outs: + - nodes/locality/O/ConfigurationSelection_3/selected_configurations.json + params: + - locality_O_ConfigurationSelection_3 + locality_O_ConfigurationSelection_4: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_O_ConfigurationSelection_4 + deps: + - nodes/locality/O/ASEMD_3/metrics_dict.csv + - nodes/locality/O/ASEMD_3/model + - nodes/locality/O/ASEMD_3/node-meta.json + - nodes/locality/O/ASEMD_3/steps_before_stopping.json + - nodes/locality/O/ASEMD_3/trajectory.h5 + - nodes/locality/O/ASEMD_3/velocities_cache.json + metrics: + - nodes/locality/O/ConfigurationSelection_4/node-meta.json: + cache: false + outs: + - nodes/locality/O/ConfigurationSelection_4/selected_configurations.json + params: + - locality_O_ConfigurationSelection_4 + locality_O_ConfigurationSelection_5: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_O_ConfigurationSelection_5 + deps: + - nodes/locality/O/ASEMD_4/metrics_dict.csv + - nodes/locality/O/ASEMD_4/model + - nodes/locality/O/ASEMD_4/node-meta.json + - nodes/locality/O/ASEMD_4/steps_before_stopping.json + - nodes/locality/O/ASEMD_4/trajectory.h5 + - nodes/locality/O/ASEMD_4/velocities_cache.json + metrics: + - nodes/locality/O/ConfigurationSelection_5/node-meta.json: + cache: false + outs: + - nodes/locality/O/ConfigurationSelection_5/selected_configurations.json + params: + - locality_O_ConfigurationSelection_5 + locality_O_ConfigurationSelection_6: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_O_ConfigurationSelection_6 + deps: + - nodes/locality/O/ASEMD_5/metrics_dict.csv + - nodes/locality/O/ASEMD_5/model + - nodes/locality/O/ASEMD_5/node-meta.json + - nodes/locality/O/ASEMD_5/steps_before_stopping.json + - nodes/locality/O/ASEMD_5/trajectory.h5 + - nodes/locality/O/ASEMD_5/velocities_cache.json + metrics: + - nodes/locality/O/ConfigurationSelection_6/node-meta.json: + cache: false + outs: + - nodes/locality/O/ConfigurationSelection_6/selected_configurations.json + params: + - locality_O_ConfigurationSelection_6 + locality_O_ConfigurationSelection_7: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_O_ConfigurationSelection_7 + deps: + - nodes/locality/O/ASEMD_6/metrics_dict.csv + - nodes/locality/O/ASEMD_6/model + - nodes/locality/O/ASEMD_6/node-meta.json + - nodes/locality/O/ASEMD_6/steps_before_stopping.json + - nodes/locality/O/ASEMD_6/trajectory.h5 + - nodes/locality/O/ASEMD_6/velocities_cache.json + metrics: + - nodes/locality/O/ConfigurationSelection_7/node-meta.json: + cache: false + outs: + - nodes/locality/O/ConfigurationSelection_7/selected_configurations.json + params: + - locality_O_ConfigurationSelection_7 + locality_O_ConfigurationSelection_8: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_O_ConfigurationSelection_8 + deps: + - nodes/locality/O/ASEMD_7/metrics_dict.csv + - nodes/locality/O/ASEMD_7/model + - nodes/locality/O/ASEMD_7/node-meta.json + - nodes/locality/O/ASEMD_7/steps_before_stopping.json + - nodes/locality/O/ASEMD_7/trajectory.h5 + - nodes/locality/O/ASEMD_7/velocities_cache.json + metrics: + - nodes/locality/O/ConfigurationSelection_8/node-meta.json: + cache: false + outs: + - nodes/locality/O/ConfigurationSelection_8/selected_configurations.json + params: + - locality_O_ConfigurationSelection_8 + locality_O_ConfigurationSelection_9: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_O_ConfigurationSelection_9 + deps: + - nodes/locality/O/ASEMD_8/metrics_dict.csv + - nodes/locality/O/ASEMD_8/model + - nodes/locality/O/ASEMD_8/node-meta.json + - nodes/locality/O/ASEMD_8/steps_before_stopping.json + - nodes/locality/O/ASEMD_8/trajectory.h5 + - nodes/locality/O/ASEMD_8/velocities_cache.json + metrics: + - nodes/locality/O/ConfigurationSelection_9/node-meta.json: + cache: false + outs: + - nodes/locality/O/ConfigurationSelection_9/selected_configurations.json + params: + - locality_O_ConfigurationSelection_9 + locality_S_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_S_ASEMD + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/S/locality_S_ASEMD_checker_list_0/node-meta.json + - nodes/locality/S/locality_S_ASEMD_constraint_list_0/node-meta.json + - nodes/locality/S/locality_S_ASEMD_thermostat/node-meta.json + metrics: + - nodes/locality/S/ASEMD/node-meta.json: + cache: false + - nodes/locality/S/ASEMD/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/S/ASEMD/metrics_dict.csv + - nodes/locality/S/ASEMD/model + - nodes/locality/S/ASEMD/trajectory.h5 + - nodes/locality/S/ASEMD/velocities_cache.json + params: + - locality_S_ASEMD + locality_S_ASEMD_1: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_S_ASEMD_1 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/S/locality_S_ASEMD_1_checker_list_0/node-meta.json + - nodes/locality/S/locality_S_ASEMD_1_constraint_list_0/node-meta.json + - nodes/locality/S/locality_S_ASEMD_1_thermostat/node-meta.json + metrics: + - nodes/locality/S/ASEMD_1/node-meta.json: + cache: false + - nodes/locality/S/ASEMD_1/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/S/ASEMD_1/metrics_dict.csv + - nodes/locality/S/ASEMD_1/model + - nodes/locality/S/ASEMD_1/trajectory.h5 + - nodes/locality/S/ASEMD_1/velocities_cache.json + params: + - locality_S_ASEMD_1 + locality_S_ASEMD_1_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_S_ASEMD_1_checker_list_0 + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_1_checker_list_0/node-meta.json: + cache: false + params: + - locality_S_ASEMD_1_checker_list_0 + - zntrack.json: + - locality_S_ASEMD_1.checker_list + locality_S_ASEMD_1_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_S_ASEMD_1_constraint_list_0 + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_1_constraint_list_0/node-meta.json: + cache: false + params: + - locality_S_ASEMD_1_constraint_list_0 + - zntrack.json: + - locality_S_ASEMD_1.constraint_list + locality_S_ASEMD_1_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_S_ASEMD_1_thermostat + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_1_thermostat/node-meta.json: + cache: false + params: + - locality_S_ASEMD_1_thermostat + - zntrack.json: + - locality_S_ASEMD_1.thermostat + locality_S_ASEMD_2: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_S_ASEMD_2 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/S/locality_S_ASEMD_2_checker_list_0/node-meta.json + - nodes/locality/S/locality_S_ASEMD_2_constraint_list_0/node-meta.json + - nodes/locality/S/locality_S_ASEMD_2_thermostat/node-meta.json + metrics: + - nodes/locality/S/ASEMD_2/node-meta.json: + cache: false + - nodes/locality/S/ASEMD_2/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/S/ASEMD_2/metrics_dict.csv + - nodes/locality/S/ASEMD_2/model + - nodes/locality/S/ASEMD_2/trajectory.h5 + - nodes/locality/S/ASEMD_2/velocities_cache.json + params: + - locality_S_ASEMD_2 + locality_S_ASEMD_2_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_S_ASEMD_2_checker_list_0 + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_2_checker_list_0/node-meta.json: + cache: false + params: + - locality_S_ASEMD_2_checker_list_0 + - zntrack.json: + - locality_S_ASEMD_2.checker_list + locality_S_ASEMD_2_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_S_ASEMD_2_constraint_list_0 + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_2_constraint_list_0/node-meta.json: + cache: false + params: + - locality_S_ASEMD_2_constraint_list_0 + - zntrack.json: + - locality_S_ASEMD_2.constraint_list + locality_S_ASEMD_2_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_S_ASEMD_2_thermostat + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_2_thermostat/node-meta.json: + cache: false + params: + - locality_S_ASEMD_2_thermostat + - zntrack.json: + - locality_S_ASEMD_2.thermostat + locality_S_ASEMD_3: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_S_ASEMD_3 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/S/locality_S_ASEMD_3_checker_list_0/node-meta.json + - nodes/locality/S/locality_S_ASEMD_3_constraint_list_0/node-meta.json + - nodes/locality/S/locality_S_ASEMD_3_thermostat/node-meta.json + metrics: + - nodes/locality/S/ASEMD_3/node-meta.json: + cache: false + - nodes/locality/S/ASEMD_3/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/S/ASEMD_3/metrics_dict.csv + - nodes/locality/S/ASEMD_3/model + - nodes/locality/S/ASEMD_3/trajectory.h5 + - nodes/locality/S/ASEMD_3/velocities_cache.json + params: + - locality_S_ASEMD_3 + locality_S_ASEMD_3_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_S_ASEMD_3_checker_list_0 + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_3_checker_list_0/node-meta.json: + cache: false + params: + - locality_S_ASEMD_3_checker_list_0 + - zntrack.json: + - locality_S_ASEMD_3.checker_list + locality_S_ASEMD_3_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_S_ASEMD_3_constraint_list_0 + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_3_constraint_list_0/node-meta.json: + cache: false + params: + - locality_S_ASEMD_3_constraint_list_0 + - zntrack.json: + - locality_S_ASEMD_3.constraint_list + locality_S_ASEMD_3_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_S_ASEMD_3_thermostat + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_3_thermostat/node-meta.json: + cache: false + params: + - locality_S_ASEMD_3_thermostat + - zntrack.json: + - locality_S_ASEMD_3.thermostat + locality_S_ASEMD_4: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_S_ASEMD_4 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/S/locality_S_ASEMD_4_checker_list_0/node-meta.json + - nodes/locality/S/locality_S_ASEMD_4_constraint_list_0/node-meta.json + - nodes/locality/S/locality_S_ASEMD_4_thermostat/node-meta.json + metrics: + - nodes/locality/S/ASEMD_4/node-meta.json: + cache: false + - nodes/locality/S/ASEMD_4/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/S/ASEMD_4/metrics_dict.csv + - nodes/locality/S/ASEMD_4/model + - nodes/locality/S/ASEMD_4/trajectory.h5 + - nodes/locality/S/ASEMD_4/velocities_cache.json + params: + - locality_S_ASEMD_4 + locality_S_ASEMD_4_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_S_ASEMD_4_checker_list_0 + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_4_checker_list_0/node-meta.json: + cache: false + params: + - locality_S_ASEMD_4_checker_list_0 + - zntrack.json: + - locality_S_ASEMD_4.checker_list + locality_S_ASEMD_4_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_S_ASEMD_4_constraint_list_0 + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_4_constraint_list_0/node-meta.json: + cache: false + params: + - locality_S_ASEMD_4_constraint_list_0 + - zntrack.json: + - locality_S_ASEMD_4.constraint_list + locality_S_ASEMD_4_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_S_ASEMD_4_thermostat + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_4_thermostat/node-meta.json: + cache: false + params: + - locality_S_ASEMD_4_thermostat + - zntrack.json: + - locality_S_ASEMD_4.thermostat + locality_S_ASEMD_5: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_S_ASEMD_5 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/S/locality_S_ASEMD_5_checker_list_0/node-meta.json + - nodes/locality/S/locality_S_ASEMD_5_constraint_list_0/node-meta.json + - nodes/locality/S/locality_S_ASEMD_5_thermostat/node-meta.json + metrics: + - nodes/locality/S/ASEMD_5/node-meta.json: + cache: false + - nodes/locality/S/ASEMD_5/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/S/ASEMD_5/metrics_dict.csv + - nodes/locality/S/ASEMD_5/model + - nodes/locality/S/ASEMD_5/trajectory.h5 + - nodes/locality/S/ASEMD_5/velocities_cache.json + params: + - locality_S_ASEMD_5 + locality_S_ASEMD_5_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_S_ASEMD_5_checker_list_0 + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_5_checker_list_0/node-meta.json: + cache: false + params: + - locality_S_ASEMD_5_checker_list_0 + - zntrack.json: + - locality_S_ASEMD_5.checker_list + locality_S_ASEMD_5_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_S_ASEMD_5_constraint_list_0 + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_5_constraint_list_0/node-meta.json: + cache: false + params: + - locality_S_ASEMD_5_constraint_list_0 + - zntrack.json: + - locality_S_ASEMD_5.constraint_list + locality_S_ASEMD_5_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_S_ASEMD_5_thermostat + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_5_thermostat/node-meta.json: + cache: false + params: + - locality_S_ASEMD_5_thermostat + - zntrack.json: + - locality_S_ASEMD_5.thermostat + locality_S_ASEMD_6: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_S_ASEMD_6 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/S/locality_S_ASEMD_6_checker_list_0/node-meta.json + - nodes/locality/S/locality_S_ASEMD_6_constraint_list_0/node-meta.json + - nodes/locality/S/locality_S_ASEMD_6_thermostat/node-meta.json + metrics: + - nodes/locality/S/ASEMD_6/node-meta.json: + cache: false + - nodes/locality/S/ASEMD_6/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/S/ASEMD_6/metrics_dict.csv + - nodes/locality/S/ASEMD_6/model + - nodes/locality/S/ASEMD_6/trajectory.h5 + - nodes/locality/S/ASEMD_6/velocities_cache.json + params: + - locality_S_ASEMD_6 + locality_S_ASEMD_6_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_S_ASEMD_6_checker_list_0 + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_6_checker_list_0/node-meta.json: + cache: false + params: + - locality_S_ASEMD_6_checker_list_0 + - zntrack.json: + - locality_S_ASEMD_6.checker_list + locality_S_ASEMD_6_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_S_ASEMD_6_constraint_list_0 + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_6_constraint_list_0/node-meta.json: + cache: false + params: + - locality_S_ASEMD_6_constraint_list_0 + - zntrack.json: + - locality_S_ASEMD_6.constraint_list + locality_S_ASEMD_6_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_S_ASEMD_6_thermostat + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_6_thermostat/node-meta.json: + cache: false + params: + - locality_S_ASEMD_6_thermostat + - zntrack.json: + - locality_S_ASEMD_6.thermostat + locality_S_ASEMD_7: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_S_ASEMD_7 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/S/locality_S_ASEMD_7_checker_list_0/node-meta.json + - nodes/locality/S/locality_S_ASEMD_7_constraint_list_0/node-meta.json + - nodes/locality/S/locality_S_ASEMD_7_thermostat/node-meta.json + metrics: + - nodes/locality/S/ASEMD_7/node-meta.json: + cache: false + - nodes/locality/S/ASEMD_7/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/S/ASEMD_7/metrics_dict.csv + - nodes/locality/S/ASEMD_7/model + - nodes/locality/S/ASEMD_7/trajectory.h5 + - nodes/locality/S/ASEMD_7/velocities_cache.json + params: + - locality_S_ASEMD_7 + locality_S_ASEMD_7_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_S_ASEMD_7_checker_list_0 + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_7_checker_list_0/node-meta.json: + cache: false + params: + - locality_S_ASEMD_7_checker_list_0 + - zntrack.json: + - locality_S_ASEMD_7.checker_list + locality_S_ASEMD_7_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_S_ASEMD_7_constraint_list_0 + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_7_constraint_list_0/node-meta.json: + cache: false + params: + - locality_S_ASEMD_7_constraint_list_0 + - zntrack.json: + - locality_S_ASEMD_7.constraint_list + locality_S_ASEMD_7_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_S_ASEMD_7_thermostat + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_7_thermostat/node-meta.json: + cache: false + params: + - locality_S_ASEMD_7_thermostat + - zntrack.json: + - locality_S_ASEMD_7.thermostat + locality_S_ASEMD_8: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_S_ASEMD_8 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/locality/S/locality_S_ASEMD_8_checker_list_0/node-meta.json + - nodes/locality/S/locality_S_ASEMD_8_constraint_list_0/node-meta.json + - nodes/locality/S/locality_S_ASEMD_8_thermostat/node-meta.json + metrics: + - nodes/locality/S/ASEMD_8/node-meta.json: + cache: false + - nodes/locality/S/ASEMD_8/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/S/ASEMD_8/metrics_dict.csv + - nodes/locality/S/ASEMD_8/model + - nodes/locality/S/ASEMD_8/trajectory.h5 + - nodes/locality/S/ASEMD_8/velocities_cache.json + params: + - locality_S_ASEMD_8 + locality_S_ASEMD_8_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_S_ASEMD_8_checker_list_0 + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_8_checker_list_0/node-meta.json: + cache: false + params: + - locality_S_ASEMD_8_checker_list_0 + - zntrack.json: + - locality_S_ASEMD_8.checker_list + locality_S_ASEMD_8_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_S_ASEMD_8_constraint_list_0 + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_8_constraint_list_0/node-meta.json: + cache: false + params: + - locality_S_ASEMD_8_constraint_list_0 + - zntrack.json: + - locality_S_ASEMD_8.constraint_list + locality_S_ASEMD_8_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_S_ASEMD_8_thermostat + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_8_thermostat/node-meta.json: + cache: false + params: + - locality_S_ASEMD_8_thermostat + - zntrack.json: + - locality_S_ASEMD_8.thermostat + locality_S_ASEMD_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_S_ASEMD_checker_list_0 + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_checker_list_0/node-meta.json: + cache: false + params: + - locality_S_ASEMD_checker_list_0 + - zntrack.json: + - locality_S_ASEMD.checker_list + locality_S_ASEMD_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_S_ASEMD_constraint_list_0 + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_constraint_list_0/node-meta.json: + cache: false + params: + - locality_S_ASEMD_constraint_list_0 + - zntrack.json: + - locality_S_ASEMD.constraint_list + locality_S_ASEMD_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_S_ASEMD_thermostat + --meta-only + metrics: + - nodes/locality/S/locality_S_ASEMD_thermostat/node-meta.json: + cache: false + params: + - locality_S_ASEMD_thermostat + - zntrack.json: + - locality_S_ASEMD.thermostat + locality_S_AnalyseSingleForceSensitivity: + cmd: zntrack run ipsuite.analysis.sensitivity.AnalyseSingleForceSensitivity --name + locality_S_AnalyseSingleForceSensitivity + deps: + - nodes/locality/S/ASEMD/metrics_dict.csv + - nodes/locality/S/ASEMD/model + - nodes/locality/S/ASEMD/node-meta.json + - nodes/locality/S/ASEMD/steps_before_stopping.json + - nodes/locality/S/ASEMD/trajectory.h5 + - nodes/locality/S/ASEMD/velocities_cache.json + - nodes/locality/S/ASEMD_1/metrics_dict.csv + - nodes/locality/S/ASEMD_1/model + - nodes/locality/S/ASEMD_1/node-meta.json + - nodes/locality/S/ASEMD_1/steps_before_stopping.json + - nodes/locality/S/ASEMD_1/trajectory.h5 + - nodes/locality/S/ASEMD_1/velocities_cache.json + - nodes/locality/S/ASEMD_2/metrics_dict.csv + - nodes/locality/S/ASEMD_2/model + - nodes/locality/S/ASEMD_2/node-meta.json + - nodes/locality/S/ASEMD_2/steps_before_stopping.json + - nodes/locality/S/ASEMD_2/trajectory.h5 + - nodes/locality/S/ASEMD_2/velocities_cache.json + - nodes/locality/S/ASEMD_3/metrics_dict.csv + - nodes/locality/S/ASEMD_3/model + - nodes/locality/S/ASEMD_3/node-meta.json + - nodes/locality/S/ASEMD_3/steps_before_stopping.json + - nodes/locality/S/ASEMD_3/trajectory.h5 + - nodes/locality/S/ASEMD_3/velocities_cache.json + - nodes/locality/S/ASEMD_4/metrics_dict.csv + - nodes/locality/S/ASEMD_4/model + - nodes/locality/S/ASEMD_4/node-meta.json + - nodes/locality/S/ASEMD_4/steps_before_stopping.json + - nodes/locality/S/ASEMD_4/trajectory.h5 + - nodes/locality/S/ASEMD_4/velocities_cache.json + - nodes/locality/S/ASEMD_5/metrics_dict.csv + - nodes/locality/S/ASEMD_5/model + - nodes/locality/S/ASEMD_5/node-meta.json + - nodes/locality/S/ASEMD_5/steps_before_stopping.json + - nodes/locality/S/ASEMD_5/trajectory.h5 + - nodes/locality/S/ASEMD_5/velocities_cache.json + - nodes/locality/S/ASEMD_6/metrics_dict.csv + - nodes/locality/S/ASEMD_6/model + - nodes/locality/S/ASEMD_6/node-meta.json + - nodes/locality/S/ASEMD_6/steps_before_stopping.json + - nodes/locality/S/ASEMD_6/trajectory.h5 + - nodes/locality/S/ASEMD_6/velocities_cache.json + - nodes/locality/S/ASEMD_7/metrics_dict.csv + - nodes/locality/S/ASEMD_7/model + - nodes/locality/S/ASEMD_7/node-meta.json + - nodes/locality/S/ASEMD_7/steps_before_stopping.json + - nodes/locality/S/ASEMD_7/trajectory.h5 + - nodes/locality/S/ASEMD_7/velocities_cache.json + - nodes/locality/S/ASEMD_8/metrics_dict.csv + - nodes/locality/S/ASEMD_8/model + - nodes/locality/S/ASEMD_8/node-meta.json + - nodes/locality/S/ASEMD_8/steps_before_stopping.json + - nodes/locality/S/ASEMD_8/trajectory.h5 + - nodes/locality/S/ASEMD_8/velocities_cache.json + - nodes/locality/S/CP2KSinglePoint_1/atoms.h5 + - nodes/locality/S/CP2KSinglePoint_1/cp2k + - nodes/locality/S/CP2KSinglePoint_1/node-meta.json + - nodes/locality/S/CP2KSinglePoint_2/atoms.h5 + - nodes/locality/S/CP2KSinglePoint_2/cp2k + - nodes/locality/S/CP2KSinglePoint_2/node-meta.json + - nodes/locality/S/CP2KSinglePoint_3/atoms.h5 + - nodes/locality/S/CP2KSinglePoint_3/cp2k + - nodes/locality/S/CP2KSinglePoint_3/node-meta.json + - nodes/locality/S/CP2KSinglePoint_4/atoms.h5 + - nodes/locality/S/CP2KSinglePoint_4/cp2k + - nodes/locality/S/CP2KSinglePoint_4/node-meta.json + - nodes/locality/S/CP2KSinglePoint_5/atoms.h5 + - nodes/locality/S/CP2KSinglePoint_5/cp2k + - nodes/locality/S/CP2KSinglePoint_5/node-meta.json + - nodes/locality/S/CP2KSinglePoint_6/atoms.h5 + - nodes/locality/S/CP2KSinglePoint_6/cp2k + - nodes/locality/S/CP2KSinglePoint_6/node-meta.json + - nodes/locality/S/CP2KSinglePoint_7/atoms.h5 + - nodes/locality/S/CP2KSinglePoint_7/cp2k + - nodes/locality/S/CP2KSinglePoint_7/node-meta.json + - nodes/locality/S/CP2KSinglePoint_8/atoms.h5 + - nodes/locality/S/CP2KSinglePoint_8/cp2k + - nodes/locality/S/CP2KSinglePoint_8/node-meta.json + - nodes/locality/S/CP2KSinglePoint_9/atoms.h5 + - nodes/locality/S/CP2KSinglePoint_9/cp2k + - nodes/locality/S/CP2KSinglePoint_9/node-meta.json + metrics: + - nodes/locality/S/AnalyseSingleForceSensitivity/node-meta.json: + cache: false + outs: + - nodes/locality/S/AnalyseSingleForceSensitivity/sensitivity.csv + - nodes/locality/S/AnalyseSingleForceSensitivity/sensitivity.png + params: + - locality_S_AnalyseSingleForceSensitivity + locality_S_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_S_CP2KSinglePoint_1 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/S/ConfigurationSelection_1/node-meta.json + - nodes/locality/S/ConfigurationSelection_1/selected_configurations.json + metrics: + - nodes/locality/S/CP2KSinglePoint_1/node-meta.json: + cache: false + outs: + - nodes/locality/S/CP2KSinglePoint_1/atoms.h5 + - nodes/locality/S/CP2KSinglePoint_1/cp2k + params: + - cp2k.yaml: null + locality_S_CP2KSinglePoint_2: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_S_CP2KSinglePoint_2 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/S/ConfigurationSelection_2/node-meta.json + - nodes/locality/S/ConfigurationSelection_2/selected_configurations.json + metrics: + - nodes/locality/S/CP2KSinglePoint_2/node-meta.json: + cache: false + outs: + - nodes/locality/S/CP2KSinglePoint_2/atoms.h5 + - nodes/locality/S/CP2KSinglePoint_2/cp2k + params: + - cp2k.yaml: null + locality_S_CP2KSinglePoint_3: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_S_CP2KSinglePoint_3 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/S/ConfigurationSelection_3/node-meta.json + - nodes/locality/S/ConfigurationSelection_3/selected_configurations.json + metrics: + - nodes/locality/S/CP2KSinglePoint_3/node-meta.json: + cache: false + outs: + - nodes/locality/S/CP2KSinglePoint_3/atoms.h5 + - nodes/locality/S/CP2KSinglePoint_3/cp2k + params: + - cp2k.yaml: null + locality_S_CP2KSinglePoint_4: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_S_CP2KSinglePoint_4 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/S/ConfigurationSelection_4/node-meta.json + - nodes/locality/S/ConfigurationSelection_4/selected_configurations.json + metrics: + - nodes/locality/S/CP2KSinglePoint_4/node-meta.json: + cache: false + outs: + - nodes/locality/S/CP2KSinglePoint_4/atoms.h5 + - nodes/locality/S/CP2KSinglePoint_4/cp2k + params: + - cp2k.yaml: null + locality_S_CP2KSinglePoint_5: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_S_CP2KSinglePoint_5 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/S/ConfigurationSelection_5/node-meta.json + - nodes/locality/S/ConfigurationSelection_5/selected_configurations.json + metrics: + - nodes/locality/S/CP2KSinglePoint_5/node-meta.json: + cache: false + outs: + - nodes/locality/S/CP2KSinglePoint_5/atoms.h5 + - nodes/locality/S/CP2KSinglePoint_5/cp2k + params: + - cp2k.yaml: null + locality_S_CP2KSinglePoint_6: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_S_CP2KSinglePoint_6 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/S/ConfigurationSelection_6/node-meta.json + - nodes/locality/S/ConfigurationSelection_6/selected_configurations.json + metrics: + - nodes/locality/S/CP2KSinglePoint_6/node-meta.json: + cache: false + outs: + - nodes/locality/S/CP2KSinglePoint_6/atoms.h5 + - nodes/locality/S/CP2KSinglePoint_6/cp2k + params: + - cp2k.yaml: null + locality_S_CP2KSinglePoint_7: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_S_CP2KSinglePoint_7 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/S/ConfigurationSelection_7/node-meta.json + - nodes/locality/S/ConfigurationSelection_7/selected_configurations.json + metrics: + - nodes/locality/S/CP2KSinglePoint_7/node-meta.json: + cache: false + outs: + - nodes/locality/S/CP2KSinglePoint_7/atoms.h5 + - nodes/locality/S/CP2KSinglePoint_7/cp2k + params: + - cp2k.yaml: null + locality_S_CP2KSinglePoint_8: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_S_CP2KSinglePoint_8 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/S/ConfigurationSelection_8/node-meta.json + - nodes/locality/S/ConfigurationSelection_8/selected_configurations.json + metrics: + - nodes/locality/S/CP2KSinglePoint_8/node-meta.json: + cache: false + outs: + - nodes/locality/S/CP2KSinglePoint_8/atoms.h5 + - nodes/locality/S/CP2KSinglePoint_8/cp2k + params: + - cp2k.yaml: null + locality_S_CP2KSinglePoint_9: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_S_CP2KSinglePoint_9 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/locality/S/ConfigurationSelection_9/node-meta.json + - nodes/locality/S/ConfigurationSelection_9/selected_configurations.json + metrics: + - nodes/locality/S/CP2KSinglePoint_9/node-meta.json: + cache: false + outs: + - nodes/locality/S/CP2KSinglePoint_9/atoms.h5 + - nodes/locality/S/CP2KSinglePoint_9/cp2k + params: + - cp2k.yaml: null + locality_S_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_S_ConfigurationSelection_1 + deps: + - nodes/locality/S/ASEMD/metrics_dict.csv + - nodes/locality/S/ASEMD/model + - nodes/locality/S/ASEMD/node-meta.json + - nodes/locality/S/ASEMD/steps_before_stopping.json + - nodes/locality/S/ASEMD/trajectory.h5 + - nodes/locality/S/ASEMD/velocities_cache.json + metrics: + - nodes/locality/S/ConfigurationSelection_1/node-meta.json: + cache: false + outs: + - nodes/locality/S/ConfigurationSelection_1/selected_configurations.json + params: + - locality_S_ConfigurationSelection_1 + locality_S_ConfigurationSelection_2: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_S_ConfigurationSelection_2 + deps: + - nodes/locality/S/ASEMD_1/metrics_dict.csv + - nodes/locality/S/ASEMD_1/model + - nodes/locality/S/ASEMD_1/node-meta.json + - nodes/locality/S/ASEMD_1/steps_before_stopping.json + - nodes/locality/S/ASEMD_1/trajectory.h5 + - nodes/locality/S/ASEMD_1/velocities_cache.json + metrics: + - nodes/locality/S/ConfigurationSelection_2/node-meta.json: + cache: false + outs: + - nodes/locality/S/ConfigurationSelection_2/selected_configurations.json + params: + - locality_S_ConfigurationSelection_2 + locality_S_ConfigurationSelection_3: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_S_ConfigurationSelection_3 + deps: + - nodes/locality/S/ASEMD_2/metrics_dict.csv + - nodes/locality/S/ASEMD_2/model + - nodes/locality/S/ASEMD_2/node-meta.json + - nodes/locality/S/ASEMD_2/steps_before_stopping.json + - nodes/locality/S/ASEMD_2/trajectory.h5 + - nodes/locality/S/ASEMD_2/velocities_cache.json + metrics: + - nodes/locality/S/ConfigurationSelection_3/node-meta.json: + cache: false + outs: + - nodes/locality/S/ConfigurationSelection_3/selected_configurations.json + params: + - locality_S_ConfigurationSelection_3 + locality_S_ConfigurationSelection_4: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_S_ConfigurationSelection_4 + deps: + - nodes/locality/S/ASEMD_3/metrics_dict.csv + - nodes/locality/S/ASEMD_3/model + - nodes/locality/S/ASEMD_3/node-meta.json + - nodes/locality/S/ASEMD_3/steps_before_stopping.json + - nodes/locality/S/ASEMD_3/trajectory.h5 + - nodes/locality/S/ASEMD_3/velocities_cache.json + metrics: + - nodes/locality/S/ConfigurationSelection_4/node-meta.json: + cache: false + outs: + - nodes/locality/S/ConfigurationSelection_4/selected_configurations.json + params: + - locality_S_ConfigurationSelection_4 + locality_S_ConfigurationSelection_5: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_S_ConfigurationSelection_5 + deps: + - nodes/locality/S/ASEMD_4/metrics_dict.csv + - nodes/locality/S/ASEMD_4/model + - nodes/locality/S/ASEMD_4/node-meta.json + - nodes/locality/S/ASEMD_4/steps_before_stopping.json + - nodes/locality/S/ASEMD_4/trajectory.h5 + - nodes/locality/S/ASEMD_4/velocities_cache.json + metrics: + - nodes/locality/S/ConfigurationSelection_5/node-meta.json: + cache: false + outs: + - nodes/locality/S/ConfigurationSelection_5/selected_configurations.json + params: + - locality_S_ConfigurationSelection_5 + locality_S_ConfigurationSelection_6: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_S_ConfigurationSelection_6 + deps: + - nodes/locality/S/ASEMD_5/metrics_dict.csv + - nodes/locality/S/ASEMD_5/model + - nodes/locality/S/ASEMD_5/node-meta.json + - nodes/locality/S/ASEMD_5/steps_before_stopping.json + - nodes/locality/S/ASEMD_5/trajectory.h5 + - nodes/locality/S/ASEMD_5/velocities_cache.json + metrics: + - nodes/locality/S/ConfigurationSelection_6/node-meta.json: + cache: false + outs: + - nodes/locality/S/ConfigurationSelection_6/selected_configurations.json + params: + - locality_S_ConfigurationSelection_6 + locality_S_ConfigurationSelection_7: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_S_ConfigurationSelection_7 + deps: + - nodes/locality/S/ASEMD_6/metrics_dict.csv + - nodes/locality/S/ASEMD_6/model + - nodes/locality/S/ASEMD_6/node-meta.json + - nodes/locality/S/ASEMD_6/steps_before_stopping.json + - nodes/locality/S/ASEMD_6/trajectory.h5 + - nodes/locality/S/ASEMD_6/velocities_cache.json + metrics: + - nodes/locality/S/ConfigurationSelection_7/node-meta.json: + cache: false + outs: + - nodes/locality/S/ConfigurationSelection_7/selected_configurations.json + params: + - locality_S_ConfigurationSelection_7 + locality_S_ConfigurationSelection_8: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_S_ConfigurationSelection_8 + deps: + - nodes/locality/S/ASEMD_7/metrics_dict.csv + - nodes/locality/S/ASEMD_7/model + - nodes/locality/S/ASEMD_7/node-meta.json + - nodes/locality/S/ASEMD_7/steps_before_stopping.json + - nodes/locality/S/ASEMD_7/trajectory.h5 + - nodes/locality/S/ASEMD_7/velocities_cache.json + metrics: + - nodes/locality/S/ConfigurationSelection_8/node-meta.json: + cache: false + outs: + - nodes/locality/S/ConfigurationSelection_8/selected_configurations.json + params: + - locality_S_ConfigurationSelection_8 + locality_S_ConfigurationSelection_9: + cmd: zntrack run ipsuite.nodes.RandomSelection --name locality_S_ConfigurationSelection_9 + deps: + - nodes/locality/S/ASEMD_8/metrics_dict.csv + - nodes/locality/S/ASEMD_8/model + - nodes/locality/S/ASEMD_8/node-meta.json + - nodes/locality/S/ASEMD_8/steps_before_stopping.json + - nodes/locality/S/ASEMD_8/trajectory.h5 + - nodes/locality/S/ASEMD_8/velocities_cache.json + metrics: + - nodes/locality/S/ConfigurationSelection_9/node-meta.json: + cache: false + outs: + - nodes/locality/S/ConfigurationSelection_9/selected_configurations.json + params: + - locality_S_ConfigurationSelection_9 diff --git a/env.yaml b/env.yaml index 9d45f28..c1621e3 100644 --- a/env.yaml +++ b/env.yaml @@ -1,5 +1,5 @@ global: - OMP_NUM_THREADS: "1" + OMP_NUM_THREADS: "10" #stages: # CP2KSinglePoint: diff --git a/eval.ipynb b/eval.ipynb index 2d8e483..c4a3358 100644 --- a/eval.ipynb +++ b/eval.ipynb @@ -2,159 +2,43 @@ "cells": [ { "cell_type": "code", - "execution_count": 9, - "metadata": {}, + "execution_count": 8, + "metadata": { + "tags": [] + }, "outputs": [], "source": [ "import zntrack\n", "import matplotlib.pyplot as plt\n", - "import numpy as np" + "import numpy as np\n", + "import numpy as np\n", + "from scipy import stats" ] }, { "cell_type": "code", - "execution_count": 4, - "metadata": {}, - "outputs": [], - "source": [ - "vs_0 = zntrack.from_rev(\"AL_0_BoxScale\")\n", - "vs_1 = zntrack.from_rev(\"AL_1_BoxScale\")\n", - "vs_2 = zntrack.from_rev(\"AL_2_BoxScale\")\n", - "vs_3 = zntrack.from_rev(\"AL_3_BoxScale\")\n", - "vs_4 = zntrack.from_rev(\"AL_4_BoxScale\")\n", - "vs_5 = zntrack.from_rev(\"AL_5_BoxScale\")" - ] - }, - { - "cell_type": "code", - "execution_count": 10, - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "array([0.9 , 0.91111111, 0.92222222, 0.93333333, 0.94444444,\n", - " 0.95555556, 0.96666667, 0.97777778, 0.98888889, 1. ,\n", - " 1.01111111, 1.02222222, 1.03333333, 1.04444444, 1.05555556,\n", - " 1.06666667, 1.07777778, 1.08888889, 1.1 , 1.11111111,\n", - " 1.12222222, 1.13333333, 1.14444444, 1.15555556, 1.16666667,\n", - " 1.17777778, 1.18888889, 1.2 , 1.21111111, 1.22222222,\n", - " 1.23333333, 1.24444444, 1.25555556, 1.26666667, 1.27777778,\n", - " 1.28888889, 1.3 , 1.31111111, 1.32222222, 1.33333333,\n", - " 1.34444444, 1.35555556, 1.36666667, 1.37777778, 1.38888889,\n", - " 1.4 , 1.41111111, 1.42222222, 1.43333333, 1.44444444,\n", - " 1.45555556, 1.46666667, 1.47777778, 1.48888889, 1.5 ,\n", - " 1.51111111, 1.52222222, 1.53333333, 1.54444444, 1.55555556,\n", - " 1.56666667, 1.57777778, 1.58888889, 1.6 , 1.61111111,\n", - " 1.62222222, 1.63333333, 1.64444444, 1.65555556, 1.66666667,\n", - " 1.67777778, 1.68888889, 1.7 , 1.71111111, 1.72222222,\n", - " 1.73333333, 1.74444444, 1.75555556, 1.76666667, 1.77777778,\n", - " 1.78888889, 1.8 , 1.81111111, 1.82222222, 1.83333333,\n", - " 1.84444444, 1.85555556, 1.86666667, 1.87777778, 1.88888889,\n", - " 1.9 , 1.91111111, 1.92222222, 1.93333333, 1.94444444,\n", - " 1.95555556, 1.96666667, 1.97777778, 1.98888889, 2. ])" - ] - }, - "execution_count": 10, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [] - }, - { - "cell_type": "code", - "execution_count": 28, - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "" - ] - }, - "execution_count": 28, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "image/png": 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", - "text/plain": [ - "
" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], - "source": [ - "fig, ax = plt.subplots()\n", - "\n", - "for vs in [vs_0, vs_1, vs_2, vs_3, vs_4, vs_5]:\n", - " energies = [x.get_potential_energy() for x in vs.atoms]\n", - "\n", - " ax.plot(np.linspace(vs_0.start, vs_0.stop, vs_0.num), energies, label=vs.name)\n", - "\n", - " step = (vs_0.stop - vs_0.start) / vs_0.num\n", - " # add a cross at the minimum\n", - "\n", - " # add an arrow to the one for vs_5\n", - " if vs.name == \"AL_5_BoxScale\":\n", - " ax.plot(\n", - " vs_0.start + np.argmin(energies) * step,\n", - " np.min(energies),\n", - " \"x\",\n", - " color=\"blue\",\n", - " markersize=10,\n", - " )\n", - " else:\n", - " ax.plot(\n", - " vs_0.start + np.argmin(energies) * step, np.min(energies), \"x\", color=\"k\"\n", - " )\n", - "\n", - " # vertical dashed line at the minimum\n", - " # ax.axvline(vs_0.start + np.argmin(energies) * step)\n", - " ax.axvline(1, linestyle=\"--\", color=\"k\")\n", - "\n", - " ax.set_xlim(0.90, 1.50)\n", - "ax.legend()" - ] - }, - { - "cell_type": "code", - "execution_count": 32, - "metadata": {}, + "execution_count": 35, + "metadata": { + "tags": [] + }, "outputs": [], "source": [ - "metrics = [\n", - " zntrack.from_rev(\"AL_0_PredictionMetrics\"),\n", - " zntrack.from_rev(\"AL_1_PredictionMetrics\"),\n", - " zntrack.from_rev(\"AL_2_PredictionMetrics\"),\n", - " zntrack.from_rev(\"AL_3_PredictionMetrics\"),\n", - " zntrack.from_rev(\"AL_4_PredictionMetrics\"),\n", - " zntrack.from_rev(\"AL_5_PredictionMetrics\"),\n", - "]" + "c = zntrack.from_rev(\"locality_C_AnalyseSingleForceSensitivity\")\n", + "h = zntrack.from_rev(\"locality_H_AnalyseSingleForceSensitivity\")\n", + "o = zntrack.from_rev(\"locality_O_AnalyseSingleForceSensitivity\")\n", + "s = zntrack.from_rev(\"locality_S_AnalyseSingleForceSensitivity\")" ] }, { "cell_type": "code", - "execution_count": 46, - "metadata": {}, + "execution_count": 72, + "metadata": { + "tags": [] + }, "outputs": [ { "data": { - "text/plain": [ - "Text(0, 0.5, 'RMSE / eV/atom/Angstrom')" - ] - }, - "execution_count": 46, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "image/png": 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", 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", 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" ] @@ -165,10 +49,15 @@ ], "source": [ "fig, ax = plt.subplots()\n", - "data = [x.forces[\"rmse\"] for x in metrics]\n", - "ax.plot(data)\n", - "ax.set_xlabel(\"AL iteration\")\n", - "ax.set_ylabel(\"RMSE / eV/atom/Angstrom\")" + "ax.errorbar(c.sensitivity.index, c.sensitivity[\"std\"], c.sensitivity[\"ci\"], capsize=5, marker=\"1\", ls=\"solid\", label=\"C\")\n", + "ax.errorbar(h.sensitivity.index, h.sensitivity[\"std\"], h.sensitivity[\"ci\"], capsize=5, marker=\"2\", ls=\"dashed\", label=\"H\")\n", + "ax.errorbar(o.sensitivity.index, o.sensitivity[\"std\"], o.sensitivity[\"ci\"], capsize=5, marker=\"3\", ls=\"dotted\", label=\"O\")\n", + "ax.errorbar(s.sensitivity.index, s.sensitivity[\"std\"], s.sensitivity[\"ci\"], capsize=5, marker=\"4\", ls=\"dashdot\", label=\"S\")\n", + "ax.set_yscale(\"log\")\n", + "ax.legend()\n", + "ax.set_xlabel(r\"Distance $r_\\mathrm{fix}$ / $\\AA$\")\n", + "ax.set_ylabel(r\"Standard deviaton $\\sigma$ of the force $f$\")\n", + "fig.savefig(\"locality.png\", dpi=600, bbox_inches=\"tight\")" ] }, { @@ -181,7 +70,7 @@ ], "metadata": { "kernelspec": { - "display_name": "ipsuite", + "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, @@ -196,9 +85,8 @@ "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.10.9" - }, - "orig_nbformat": 4 + } }, "nbformat": 4, - "nbformat_minor": 2 + "nbformat_minor": 4 } diff --git a/main.ipynb b/main.ipynb index ac0b377..a11f885 100644 --- a/main.ipynb +++ b/main.ipynb @@ -9,7 +9,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2023-08-04 10:35:50,938 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" + "2023-08-07 09:31:56,422 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" ] } ], @@ -43,8 +43,484 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name SmilesToAtoms --force ...'\n", - "\u0000Running DVC command: 'stage add --name Packmol --force ...'\n" + "Running DVC command: 'stage add --name locality_C_ASEMD --force ...'\n", + "Running DVC command: 'stage add --name locality_C_ASEMD_checker_list_0 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_ASEMD_constraint_list_0 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_ASEMD_thermostat --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name locality_C_ConfigurationSelection_1 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_CP2KSinglePoint_1 --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name locality_C_ASEMD_1 --force ...'\n", + "Running DVC command: 'stage add --name locality_C_ASEMD_1_checker_list_0 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_ASEMD_1_constraint_list_0 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_ASEMD_1_thermostat --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_ConfigurationSelection_2 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_CP2KSinglePoint_2 --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name locality_C_ASEMD_2 --force ...'\n", + "Running DVC command: 'stage add --name locality_C_ASEMD_2_checker_list_0 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_ASEMD_2_constraint_list_0 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_ASEMD_2_thermostat --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_ConfigurationSelection_3 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_CP2KSinglePoint_3 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_ASEMD_3 --force ...'\n", + "Running DVC command: 'stage add --name locality_C_ASEMD_3_checker_list_0 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_ASEMD_3_constraint_list_0 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_ASEMD_3_thermostat --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name locality_C_ConfigurationSelection_4 --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name locality_C_CP2KSinglePoint_4 --force ...'\n", + "\u0000Running DVC command: 'stage add --name locality_C_ASEMD_4 --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_ASEMD_4_checker_list_0 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_ASEMD_4_constraint_list_0 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_ASEMD_4_thermostat --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_ConfigurationSelection_5 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_CP2KSinglePoint_5 --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name locality_C_ASEMD_5 --force ...'\n", + "Running DVC command: 'stage add --name locality_C_ASEMD_5_checker_list_0 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_ASEMD_5_constraint_list_0 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_ASEMD_5_thermostat --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_C_ConfigurationSelection_6 --force ...'\n" ] }, { @@ -58,7 +534,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name CP2KSinglePoint --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_C_CP2KSinglePoint_6 --force ...'\n", + "\u0000" ] }, { @@ -72,7 +549,9 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name ASEGeoOpt --force ...'\n" + "Running DVC command: 'stage add --name locality_C_ASEMD_6 --force ...'\n", + "Running DVC command: 'stage add --name locality_C_ASEMD_6_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -86,7 +565,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name ConfigurationSelection --force ...'\n" + "Running DVC command: 'stage add --name locality_C_ASEMD_6_constraint_list_0 --force ...'\n", + "\u0000" ] }, { @@ -100,7 +580,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_MLModel --force ...'\n" + "Running DVC command: 'stage add --name locality_C_ASEMD_6_thermostat --force ...'\n", + "\u0000" ] }, { @@ -114,7 +595,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_MLModel_1 --force ...'\n", + "\u0000Running DVC command: 'stage add --name locality_C_ConfigurationSelection_7 --force ...'\n", "\u0000" ] }, @@ -129,8 +610,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_0_EnsembleModel --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL_0_ASEMD --force ...'\n" + "Running DVC command: 'stage add --name locality_C_CP2KSinglePoint_7 --force ...'\n", + "\u0000Running DVC command: 'stage add --name locality_C_ASEMD_7 --force ...'\n" ] }, { @@ -144,7 +625,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_0_ASEMD_checker_list_0 --force ...'\n", + "Running DVC command: 'stage add --name locality_C_ASEMD_7_checker_list_0 --force ...'\n", "\u0000" ] }, @@ -159,7 +640,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_0_ASEMD_thermostat --force ...'\n", + "Running DVC command: 'stage add --name locality_C_ASEMD_7_constraint_list_0 --force ...'\n", "\u0000" ] }, @@ -174,6 +655,7 @@ "name": "stderr", "output_type": "stream", "text": [ + "Running DVC command: 'stage add --name locality_C_ASEMD_7_thermostat --force ...'\n", "\u0000" ] }, @@ -181,14 +663,15 @@ "name": "stdout", "output_type": "stream", "text": [ - "\u0000" + "\u0000\u0000" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_0_ConfigurationSelection_1 --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_C_ConfigurationSelection_8 --force ...'\n", + "\u0000" ] }, { @@ -202,8 +685,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_ConfigurationSelection_2 --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL_0_Prediction --force ...'\n" + "Running DVC command: 'stage add --name locality_C_CP2KSinglePoint_8 --force ...'\n", + "\u0000" ] }, { @@ -217,7 +700,9 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_PredictionMetrics --force ...'\n" + "Running DVC command: 'stage add --name locality_C_ASEMD_8 --force ...'\n", + "Running DVC command: 'stage add --name locality_C_ASEMD_8_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -231,7 +716,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_ForceDecomposition --force ...'\n" + "Running DVC command: 'stage add --name locality_C_ASEMD_8_constraint_list_0 --force ...'\n", + "\u0000" ] }, { @@ -245,7 +731,23 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_CP2KSinglePoint_1 --force ...'\n" + "Running DVC command: 'stage add --name locality_C_ASEMD_8_thermostat --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name locality_C_ConfigurationSelection_9 --force ...'\n", + "\u0000" ] }, { @@ -259,7 +761,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_CP2KSinglePoint_2 --force ...'\n" + "Running DVC command: 'stage add --name locality_C_CP2KSinglePoint_9 --force ...'\n" ] }, { @@ -273,7 +775,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_ForcesUncertaintyHistogram --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_C_AnalyseSingleForceSensitivity --force ...'\n", + "\u0000" ] }, { @@ -287,7 +790,9 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_EnergyUncertaintyHistogram --force ...'\n" + "Running DVC command: 'stage add --name locality_H_ASEMD --force ...'\n", + "Running DVC command: 'stage add --name locality_H_ASEMD_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -301,7 +806,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_BoxScale --force ...'\n" + "Running DVC command: 'stage add --name locality_H_ASEMD_constraint_list_0 --force ...'\n", + "\u0000" ] }, { @@ -315,7 +821,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_0_BoxScale_mapping --force ...'\n", + "Running DVC command: 'stage add --name locality_H_ASEMD_thermostat --force ...'\n", "\u0000" ] }, @@ -330,24 +836,38 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_MLModel --force ...'\n" + "\u0000" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\u0000\u0000" + "\u0000" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_MLModel_1 --force ...'\n", + "Running DVC command: 'stage add --name locality_H_ConfigurationSelection_1 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "\u0000" ] }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_H_CP2KSinglePoint_1 --force ...'\n" + ] + }, { "name": "stdout", "output_type": "stream", @@ -359,8 +879,9 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_1_EnsembleModel --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL_1_ASEMD --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_H_ASEMD_1 --force ...'\n", + "Running DVC command: 'stage add --name locality_H_ASEMD_1_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -374,7 +895,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_1_ASEMD_checker_list_0 --force ...'\n", + "Running DVC command: 'stage add --name locality_H_ASEMD_1_constraint_list_0 --force ...'\n", "\u0000" ] }, @@ -389,7 +910,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_1_ASEMD_thermostat --force ...'\n", + "Running DVC command: 'stage add --name locality_H_ASEMD_1_thermostat --force ...'\n", "\u0000" ] }, @@ -404,8 +925,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_ConfigurationSelection_1 --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL_1_ConfigurationSelection_2 --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_H_ConfigurationSelection_2 --force ...'\n" ] }, { @@ -419,7 +939,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_Prediction --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_H_CP2KSinglePoint_2 --force ...'\n" ] }, { @@ -433,7 +953,9 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_PredictionMetrics --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_H_ASEMD_2 --force ...'\n", + "Running DVC command: 'stage add --name locality_H_ASEMD_2_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -447,7 +969,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_ForceDecomposition --force ...'\n" + "Running DVC command: 'stage add --name locality_H_ASEMD_2_constraint_list_0 --force ...'\n", + "\u0000" ] }, { @@ -461,7 +984,22 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_CP2KSinglePoint_1 --force ...'\n" + "Running DVC command: 'stage add --name locality_H_ASEMD_2_thermostat --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name locality_H_ConfigurationSelection_3 --force ...'\n" ] }, { @@ -475,7 +1013,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_CP2KSinglePoint_2 --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_H_CP2KSinglePoint_3 --force ...'\n", + "\u0000Running DVC command: 'stage add --name locality_H_ASEMD_3 --force ...'\n" ] }, { @@ -489,7 +1028,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_ForcesUncertaintyHistogram --force ...'\n" + "Running DVC command: 'stage add --name locality_H_ASEMD_3_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -503,7 +1043,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_EnergyUncertaintyHistogram --force ...'\n" + "Running DVC command: 'stage add --name locality_H_ASEMD_3_constraint_list_0 --force ...'\n", + "\u0000" ] }, { @@ -517,7 +1058,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_BoxScale --force ...'\n" + "Running DVC command: 'stage add --name locality_H_ASEMD_3_thermostat --force ...'\n", + "\u0000" ] }, { @@ -531,7 +1073,6 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_1_BoxScale_mapping --force ...'\n", "\u0000" ] }, @@ -539,14 +1080,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "\u0000\u0000" + "\u0000" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_MLModel --force ...'\n" + "Running DVC command: 'stage add --name locality_H_ConfigurationSelection_4 --force ...'\n" ] }, { @@ -560,7 +1101,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_MLModel_1 --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_H_CP2KSinglePoint_4 --force ...'\n" ] }, { @@ -574,8 +1115,9 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_EnsembleModel --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL_2_ASEMD --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_H_ASEMD_4 --force ...'\n", + "Running DVC command: 'stage add --name locality_H_ASEMD_4_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -589,7 +1131,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_2_ASEMD_checker_list_0 --force ...'\n", + "Running DVC command: 'stage add --name locality_H_ASEMD_4_constraint_list_0 --force ...'\n", "\u0000" ] }, @@ -604,7 +1146,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_2_ASEMD_thermostat --force ...'\n", + "Running DVC command: 'stage add --name locality_H_ASEMD_4_thermostat --force ...'\n", "\u0000" ] }, @@ -619,8 +1161,21 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_ConfigurationSelection_1 --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL_2_ConfigurationSelection_2 --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_H_ConfigurationSelection_5 --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name locality_H_CP2KSinglePoint_5 --force ...'\n" ] }, { @@ -634,7 +1189,9 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_Prediction --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_H_ASEMD_5 --force ...'\n", + "Running DVC command: 'stage add --name locality_H_ASEMD_5_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -648,7 +1205,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_PredictionMetrics --force ...'\n" + "Running DVC command: 'stage add --name locality_H_ASEMD_5_constraint_list_0 --force ...'\n", + "\u0000" ] }, { @@ -662,7 +1220,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_ForceDecomposition --force ...'\n" + "Running DVC command: 'stage add --name locality_H_ASEMD_5_thermostat --force ...'\n", + "\u0000" ] }, { @@ -676,7 +1235,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_CP2KSinglePoint_1 --force ...'\n" + "\u0000" ] }, { @@ -690,7 +1249,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_CP2KSinglePoint_2 --force ...'\n" + "Running DVC command: 'stage add --name locality_H_ConfigurationSelection_6 --force ...'\n", + "\u0000" ] }, { @@ -704,7 +1264,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_ForcesUncertaintyHistogram --force ...'\n" + "Running DVC command: 'stage add --name locality_H_CP2KSinglePoint_6 --force ...'\n" ] }, { @@ -718,7 +1278,9 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_EnergyUncertaintyHistogram --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_H_ASEMD_6 --force ...'\n", + "Running DVC command: 'stage add --name locality_H_ASEMD_6_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -732,7 +1294,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_2_BoxScale --force ...'\n" + "Running DVC command: 'stage add --name locality_H_ASEMD_6_constraint_list_0 --force ...'\n", + "\u0000" ] }, { @@ -746,7 +1309,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_2_BoxScale_mapping --force ...'\n", + "Running DVC command: 'stage add --name locality_H_ASEMD_6_thermostat --force ...'\n", "\u0000" ] }, @@ -754,14 +1317,13 @@ "name": "stdout", "output_type": "stream", "text": [ - "\u0000\u0000" + "\u0000" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_MLModel --force ...'\n", "\u0000" ] }, @@ -776,7 +1338,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_3_MLModel_1 --force ...'\n" + "Running DVC command: 'stage add --name locality_H_ConfigurationSelection_7 --force ...'\n" ] }, { @@ -790,8 +1352,24 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_EnsembleModel --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL_3_ASEMD --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_H_CP2KSinglePoint_7 --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name locality_H_ASEMD_7 --force ...'\n", + "Running DVC command: 'stage add --name locality_H_ASEMD_7_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -805,7 +1383,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_3_ASEMD_checker_list_0 --force ...'\n", + "Running DVC command: 'stage add --name locality_H_ASEMD_7_constraint_list_0 --force ...'\n", "\u0000" ] }, @@ -820,7 +1398,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_3_ASEMD_thermostat --force ...'\n", + "Running DVC command: 'stage add --name locality_H_ASEMD_7_thermostat --force ...'\n", "\u0000" ] }, @@ -835,8 +1413,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_ConfigurationSelection_1 --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL_3_ConfigurationSelection_2 --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_H_ConfigurationSelection_8 --force ...'\n" ] }, { @@ -850,7 +1427,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_Prediction --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_H_CP2KSinglePoint_8 --force ...'\n", + "\u0000" ] }, { @@ -864,7 +1442,9 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_PredictionMetrics --force ...'\n" + "Running DVC command: 'stage add --name locality_H_ASEMD_8 --force ...'\n", + "Running DVC command: 'stage add --name locality_H_ASEMD_8_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -878,7 +1458,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_ForceDecomposition --force ...'\n" + "Running DVC command: 'stage add --name locality_H_ASEMD_8_constraint_list_0 --force ...'\n", + "\u0000" ] }, { @@ -892,7 +1473,22 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_CP2KSinglePoint_1 --force ...'\n" + "Running DVC command: 'stage add --name locality_H_ASEMD_8_thermostat --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name locality_H_ConfigurationSelection_9 --force ...'\n" ] }, { @@ -906,7 +1502,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_CP2KSinglePoint_2 --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_H_CP2KSinglePoint_9 --force ...'\n" ] }, { @@ -920,7 +1516,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_ForcesUncertaintyHistogram --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_H_AnalyseSingleForceSensitivity --force ...'\n" ] }, { @@ -934,7 +1530,9 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_EnergyUncertaintyHistogram --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_O_ASEMD --force ...'\n", + "Running DVC command: 'stage add --name locality_O_ASEMD_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -948,7 +1546,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_3_BoxScale --force ...'\n" + "Running DVC command: 'stage add --name locality_O_ASEMD_constraint_list_0 --force ...'\n", + "\u0000" ] }, { @@ -962,7 +1561,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_3_BoxScale_mapping --force ...'\n", + "Running DVC command: 'stage add --name locality_O_ASEMD_thermostat --force ...'\n", "\u0000" ] }, @@ -977,7 +1576,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_MLModel --force ...'\n", + "\u0000Running DVC command: 'stage add --name locality_O_ConfigurationSelection_1 --force ...'\n", "\u0000" ] }, @@ -992,7 +1591,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_4_MLModel_1 --force ...'\n" + "Running DVC command: 'stage add --name locality_O_CP2KSinglePoint_1 --force ...'\n" ] }, { @@ -1006,8 +1605,9 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_EnsembleModel --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL_4_ASEMD --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_O_ASEMD_1 --force ...'\n", + "Running DVC command: 'stage add --name locality_O_ASEMD_1_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -1021,7 +1621,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_4_ASEMD_checker_list_0 --force ...'\n", + "Running DVC command: 'stage add --name locality_O_ASEMD_1_constraint_list_0 --force ...'\n", "\u0000" ] }, @@ -1036,7 +1636,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_4_ASEMD_thermostat --force ...'\n", + "Running DVC command: 'stage add --name locality_O_ASEMD_1_thermostat --force ...'\n", "\u0000" ] }, @@ -1044,14 +1644,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "\u0000\u0000" + "\u0000" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_ConfigurationSelection_1 --force ...'\n" + "\u0000" ] }, { @@ -1065,8 +1665,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_ConfigurationSelection_2 --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL_4_Prediction --force ...'\n" + "Running DVC command: 'stage add --name locality_O_ConfigurationSelection_2 --force ...'\n", + "\u0000" ] }, { @@ -1080,7 +1680,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_PredictionMetrics --force ...'\n" + "Running DVC command: 'stage add --name locality_O_CP2KSinglePoint_2 --force ...'\n", + "\u0000" ] }, { @@ -1094,7 +1695,9 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_ForceDecomposition --force ...'\n" + "Running DVC command: 'stage add --name locality_O_ASEMD_2 --force ...'\n", + "Running DVC command: 'stage add --name locality_O_ASEMD_2_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -1108,7 +1711,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_CP2KSinglePoint_1 --force ...'\n" + "Running DVC command: 'stage add --name locality_O_ASEMD_2_constraint_list_0 --force ...'\n", + "\u0000" ] }, { @@ -1122,21 +1726,22 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_CP2KSinglePoint_2 --force ...'\n" + "Running DVC command: 'stage add --name locality_O_ASEMD_2_thermostat --force ...'\n", + "\u0000" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\u0000" + "\u0000\u0000" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_ForcesUncertaintyHistogram --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_O_ConfigurationSelection_3 --force ...'\n" ] }, { @@ -1150,7 +1755,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_EnergyUncertaintyHistogram --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_O_CP2KSinglePoint_3 --force ...'\n" ] }, { @@ -1164,7 +1769,9 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_4_BoxScale --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_O_ASEMD_3 --force ...'\n", + "Running DVC command: 'stage add --name locality_O_ASEMD_3_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -1178,7 +1785,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_4_BoxScale_mapping --force ...'\n", + "Running DVC command: 'stage add --name locality_O_ASEMD_3_constraint_list_0 --force ...'\n", "\u0000" ] }, @@ -1193,6 +1800,7 @@ "name": "stderr", "output_type": "stream", "text": [ + "Running DVC command: 'stage add --name locality_O_ASEMD_3_thermostat --force ...'\n", "\u0000" ] }, @@ -1207,7 +1815,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_5_MLModel --force ...'\n" + "\u0000" ] }, { @@ -1221,7 +1829,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_MLModel_1 --force ...'\n" + "Running DVC command: 'stage add --name locality_O_ConfigurationSelection_4 --force ...'\n" ] }, { @@ -1235,8 +1843,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_EnsembleModel --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL_5_ASEMD --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_O_CP2KSinglePoint_4 --force ...'\n" ] }, { @@ -1250,7 +1857,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_5_ASEMD_checker_list_0 --force ...'\n", + "\u0000Running DVC command: 'stage add --name locality_O_ASEMD_4 --force ...'\n", + "Running DVC command: 'stage add --name locality_O_ASEMD_4_checker_list_0 --force ...'\n", "\u0000" ] }, @@ -1265,7 +1873,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_5_ASEMD_thermostat --force ...'\n", + "Running DVC command: 'stage add --name locality_O_ASEMD_4_constraint_list_0 --force ...'\n", "\u0000" ] }, @@ -1280,6 +1888,7 @@ "name": "stderr", "output_type": "stream", "text": [ + "Running DVC command: 'stage add --name locality_O_ASEMD_4_thermostat --force ...'\n", "\u0000" ] }, @@ -1294,7 +1903,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_5_ConfigurationSelection_1 --force ...'\n" + "\u0000" ] }, { @@ -1308,8 +1917,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_ConfigurationSelection_2 --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL_5_Prediction --force ...'\n" + "Running DVC command: 'stage add --name locality_O_ConfigurationSelection_5 --force ...'\n", + "\u0000" ] }, { @@ -1323,7 +1932,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_PredictionMetrics --force ...'\n" + "Running DVC command: 'stage add --name locality_O_CP2KSinglePoint_5 --force ...'\n" ] }, { @@ -1337,7 +1946,9 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_ForceDecomposition --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_O_ASEMD_5 --force ...'\n", + "Running DVC command: 'stage add --name locality_O_ASEMD_5_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -1351,7 +1962,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_CP2KSinglePoint_1 --force ...'\n" + "Running DVC command: 'stage add --name locality_O_ASEMD_5_constraint_list_0 --force ...'\n", + "\u0000" ] }, { @@ -1365,7 +1977,23 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_CP2KSinglePoint_2 --force ...'\n" + "Running DVC command: 'stage add --name locality_O_ASEMD_5_thermostat --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name locality_O_ConfigurationSelection_6 --force ...'\n", + "\u0000" ] }, { @@ -1379,7 +2007,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_ForcesUncertaintyHistogram --force ...'\n" + "Running DVC command: 'stage add --name locality_O_CP2KSinglePoint_6 --force ...'\n" ] }, { @@ -1393,7 +2021,9 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_EnergyUncertaintyHistogram --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_O_ASEMD_6 --force ...'\n", + "Running DVC command: 'stage add --name locality_O_ASEMD_6_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -1407,7 +2037,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_5_BoxScale --force ...'\n" + "Running DVC command: 'stage add --name locality_O_ASEMD_6_constraint_list_0 --force ...'\n", + "\u0000" ] }, { @@ -1421,7 +2052,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL_5_BoxScale_mapping --force ...'\n", + "Running DVC command: 'stage add --name locality_O_ASEMD_6_thermostat --force ...'\n", "\u0000" ] }, @@ -1450,8 +2081,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name bootstrap_0_RotateMolecules --force ...'\n", - "\u0000Running DVC command: 'stage add --name bootstrap_0_TranslateMolecules --force ...'\n" + "Running DVC command: 'stage add --name locality_O_ConfigurationSelection_7 --force ...'\n" ] }, { @@ -1465,7 +2095,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_0_RotateMolecules_test --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_O_CP2KSinglePoint_7 --force ...'\n" ] }, { @@ -1479,7 +2109,9 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_0_TranslateMolecules_test --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_O_ASEMD_7 --force ...'\n", + "Running DVC command: 'stage add --name locality_O_ASEMD_7_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -1493,7 +2125,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_0_CP2KSinglePoint_1 --force ...'\n" + "Running DVC command: 'stage add --name locality_O_ASEMD_7_constraint_list_0 --force ...'\n", + "\u0000" ] }, { @@ -1507,7 +2140,22 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_0_CP2KSinglePoint_2 --force ...'\n" + "Running DVC command: 'stage add --name locality_O_ASEMD_7_thermostat --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name locality_O_ConfigurationSelection_8 --force ...'\n" ] }, { @@ -1521,7 +2169,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_0_MLModel --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_O_CP2KSinglePoint_8 --force ...'\n" ] }, { @@ -1535,6 +2183,8 @@ "name": "stderr", "output_type": "stream", "text": [ + "\u0000Running DVC command: 'stage add --name locality_O_ASEMD_8 --force ...'\n", + "Running DVC command: 'stage add --name locality_O_ASEMD_8_checker_list_0 --force ...'\n", "\u0000" ] }, @@ -1549,7 +2199,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name bootstrap_0_MLModel_1 --force ...'\n", + "Running DVC command: 'stage add --name locality_O_ASEMD_8_constraint_list_0 --force ...'\n", "\u0000" ] }, @@ -1564,22 +2214,22 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name bootstrap_0_EnsembleModel --force ...'\n", - "\u0000Running DVC command: 'stage add --name bootstrap_0_Prediction --force ...'\n" + "Running DVC command: 'stage add --name locality_O_ASEMD_8_thermostat --force ...'\n", + "\u0000" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\u0000" + "\u0000\u0000" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_0_PredictionMetrics --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_O_ConfigurationSelection_9 --force ...'\n" ] }, { @@ -1593,7 +2243,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_0_ForceDecomposition --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_O_CP2KSinglePoint_9 --force ...'\n", + "\u0000" ] }, { @@ -1607,7 +2258,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_0_BoxScale --force ...'\n" + "Running DVC command: 'stage add --name locality_O_AnalyseSingleForceSensitivity --force ...'\n" ] }, { @@ -1621,7 +2272,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name bootstrap_0_BoxScale_mapping --force ...'\n", + "\u0000Running DVC command: 'stage add --name locality_S_ASEMD --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ASEMD_checker_list_0 --force ...'\n", "\u0000" ] }, @@ -1636,6 +2288,7 @@ "name": "stderr", "output_type": "stream", "text": [ + "Running DVC command: 'stage add --name locality_S_ASEMD_constraint_list_0 --force ...'\n", "\u0000" ] }, @@ -1650,8 +2303,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name bootstrap_1_ASEMD --force ...'\n", - "Running DVC command: 'stage add --name bootstrap_1_ASEMD_checker_list_0 --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ASEMD_thermostat --force ...'\n", "\u0000" ] }, @@ -1659,15 +2311,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "\u0000" + "\u0000\u0000" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name bootstrap_1_ASEMD_modifier_0 --force ...'\n", - "\u0000" + "\u0000Running DVC command: 'stage add --name locality_S_ConfigurationSelection_1 --force ...'\n" ] }, { @@ -1681,8 +2332,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name bootstrap_1_ASEMD_modifier_1 --force ...'\n", - "\u0000" + "\u0000Running DVC command: 'stage add --name locality_S_CP2KSinglePoint_1 --force ...'\n" ] }, { @@ -1696,7 +2346,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name bootstrap_1_ASEMD_thermostat --force ...'\n", + "\u0000Running DVC command: 'stage add --name locality_S_ASEMD_1 --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ASEMD_1_checker_list_0 --force ...'\n", "\u0000" ] }, @@ -1711,6 +2362,7 @@ "name": "stderr", "output_type": "stream", "text": [ + "Running DVC command: 'stage add --name locality_S_ASEMD_1_constraint_list_0 --force ...'\n", "\u0000" ] }, @@ -1725,7 +2377,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name bootstrap_1_ConfigurationSelection_1 --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ASEMD_1_thermostat --force ...'\n", "\u0000" ] }, @@ -1740,8 +2392,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name bootstrap_1_ConfigurationSelection_2 --force ...'\n", - "\u0000Running DVC command: 'stage add --name bootstrap_1_ConfigurationSelection_3 --force ...'\n" + "\u0000" ] }, { @@ -1755,7 +2406,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_1_CP2KSinglePoint_1 --force ...'\n" + "Running DVC command: 'stage add --name locality_S_ConfigurationSelection_2 --force ...'\n", + "\u0000" ] }, { @@ -1769,7 +2421,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name bootstrap_1_CP2KSinglePoint_2 --force ...'\n" + "Running DVC command: 'stage add --name locality_S_CP2KSinglePoint_2 --force ...'\n" ] }, { @@ -1783,21 +2435,23 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL2_0_MLModel --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_S_ASEMD_2 --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ASEMD_2_checker_list_0 --force ...'\n", + "\u0000" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\u0000\u0000" + "\u0000" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL2_0_MLModel_1 --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ASEMD_2_constraint_list_0 --force ...'\n", "\u0000" ] }, @@ -1812,8 +2466,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL2_0_ApaxEnsemble --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_0_Prediction --force ...'\n" + "Running DVC command: 'stage add --name locality_S_ASEMD_2_thermostat --force ...'\n", + "\u0000" ] }, { @@ -1827,7 +2481,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL2_0_PredictionMetrics --force ...'\n" + "\u0000" ] }, { @@ -1841,7 +2495,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL2_0_ForceDecomposition --force ...'\n" + "Running DVC command: 'stage add --name locality_S_ConfigurationSelection_3 --force ...'\n", + "\u0000" ] }, { @@ -1855,21 +2510,23 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL2_0_ASEGeoOpt_1 --force ...'\n" + "Running DVC command: 'stage add --name locality_S_CP2KSinglePoint_3 --force ...'\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\u0000\u0000" + "\u0000" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL2_0_ASEGeoOpt_2 --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_S_ASEMD_3 --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ASEMD_3_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -1883,8 +2540,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL2_0_ASEMD --force ...'\n", - "Running DVC command: 'stage add --name AL2_0_ASEMD_checker_list_0 --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ASEMD_3_constraint_list_0 --force ...'\n", "\u0000" ] }, @@ -1899,7 +2555,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL2_0_ASEMD_modifier_0 --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ASEMD_3_thermostat --force ...'\n", "\u0000" ] }, @@ -1914,7 +2570,6 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL2_0_ASEMD_modifier_1 --force ...'\n", "\u0000" ] }, @@ -1929,10 +2584,23 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL2_0_ASEMD_thermostat --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ConfigurationSelection_4 --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "\u0000" ] }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name locality_S_CP2KSinglePoint_4 --force ...'\n" + ] + }, { "name": "stdout", "output_type": "stream", @@ -1944,6 +2612,8 @@ "name": "stderr", "output_type": "stream", "text": [ + "\u0000Running DVC command: 'stage add --name locality_S_ASEMD_4 --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ASEMD_4_checker_list_0 --force ...'\n", "\u0000" ] }, @@ -1958,7 +2628,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL2_0_ConfigurationSelection_1 --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ASEMD_4_constraint_list_0 --force ...'\n", "\u0000" ] }, @@ -1973,8 +2643,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL2_0_ConfigurationSelection_2 --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_0_CP2KSinglePoint_1 --force ...'\n" + "Running DVC command: 'stage add --name locality_S_ASEMD_4_thermostat --force ...'\n", + "\u0000" ] }, { @@ -1988,7 +2658,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL2_0_CP2KSinglePoint_2 --force ...'\n" + "\u0000" ] }, { @@ -2002,7 +2672,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL2_1_MLModel --force ...'\n" + "Running DVC command: 'stage add --name locality_S_ConfigurationSelection_5 --force ...'\n" ] }, { @@ -2016,6 +2686,7 @@ "name": "stderr", "output_type": "stream", "text": [ + "\u0000Running DVC command: 'stage add --name locality_S_CP2KSinglePoint_5 --force ...'\n", "\u0000" ] }, @@ -2030,7 +2701,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL2_1_MLModel_1 --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ASEMD_5 --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ASEMD_5_checker_list_0 --force ...'\n", "\u0000" ] }, @@ -2045,8 +2717,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL2_1_ApaxEnsemble --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_1_Prediction --force ...'\n" + "Running DVC command: 'stage add --name locality_S_ASEMD_5_constraint_list_0 --force ...'\n", + "\u0000" ] }, { @@ -2060,21 +2732,23 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL2_1_PredictionMetrics --force ...'\n" + "Running DVC command: 'stage add --name locality_S_ASEMD_5_thermostat --force ...'\n", + "\u0000" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\u0000" + "\u0000\u0000" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL2_1_ForceDecomposition --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_S_ConfigurationSelection_6 --force ...'\n", + "\u0000" ] }, { @@ -2088,21 +2762,23 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL2_1_ASEGeoOpt_1 --force ...'\n" + "Running DVC command: 'stage add --name locality_S_CP2KSinglePoint_6 --force ...'\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\u0000\u0000" + "\u0000" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL2_1_ASEGeoOpt_2 --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_S_ASEMD_6 --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ASEMD_6_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -2116,8 +2792,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL2_1_ASEMD --force ...'\n", - "Running DVC command: 'stage add --name AL2_1_ASEMD_checker_list_0 --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ASEMD_6_constraint_list_0 --force ...'\n", "\u0000" ] }, @@ -2132,7 +2807,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL2_1_ASEMD_modifier_0 --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ASEMD_6_thermostat --force ...'\n", "\u0000" ] }, @@ -2140,14 +2815,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "\u0000" + "\u0000\u0000" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL2_1_ASEMD_modifier_1 --force ...'\n", + "\u0000Running DVC command: 'stage add --name locality_S_ConfigurationSelection_7 --force ...'\n", "\u0000" ] }, @@ -2162,8 +2837,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL2_1_ASEMD_thermostat --force ...'\n", - "\u0000" + "Running DVC command: 'stage add --name locality_S_CP2KSinglePoint_7 --force ...'\n" ] }, { @@ -2177,6 +2851,8 @@ "name": "stderr", "output_type": "stream", "text": [ + "\u0000Running DVC command: 'stage add --name locality_S_ASEMD_7 --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ASEMD_7_checker_list_0 --force ...'\n", "\u0000" ] }, @@ -2191,7 +2867,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name AL2_1_ConfigurationSelection_1 --force ...'\n" + "Running DVC command: 'stage add --name locality_S_ASEMD_7_constraint_list_0 --force ...'\n", + "\u0000" ] }, { @@ -2205,8 +2882,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL2_1_ConfigurationSelection_2 --force ...'\n", - "\u0000Running DVC command: 'stage add --name AL2_1_CP2KSinglePoint_1 --force ...'\n" + "Running DVC command: 'stage add --name locality_S_ASEMD_7_thermostat --force ...'\n", + "\u0000" ] }, { @@ -2220,7 +2897,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL2_1_CP2KSinglePoint_2 --force ...'\n" + "\u0000" ] }, { @@ -2234,7 +2911,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name isolated_mol_SmilesToConformers --force ...'\n" + "Running DVC command: 'stage add --name locality_S_ConfigurationSelection_8 --force ...'\n" ] }, { @@ -2248,7 +2925,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name isolated_mol_CP2KSinglePoint_1 --force ...'\n" + "\u0000Running DVC command: 'stage add --name locality_S_CP2KSinglePoint_8 --force ...'\n", + "\u0000" ] }, { @@ -2262,7 +2940,9 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name final_MLModel --force ...'\n" + "Running DVC command: 'stage add --name locality_S_ASEMD_8 --force ...'\n", + "Running DVC command: 'stage add --name locality_S_ASEMD_8_checker_list_0 --force ...'\n", + "\u0000" ] }, { @@ -2276,6 +2956,7 @@ "name": "stderr", "output_type": "stream", "text": [ + "Running DVC command: 'stage add --name locality_S_ASEMD_8_constraint_list_0 --force ...'\n", "\u0000" ] }, @@ -2290,8 +2971,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name final_Prediction --force ...'\n", - "\u0000Running DVC command: 'stage add --name final_PredictionMetrics --force ...'\n" + "Running DVC command: 'stage add --name locality_S_ASEMD_8_thermostat --force ...'\n", + "\u0000" ] }, { @@ -2305,7 +2986,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name final_ForceDecomposition --force ...'\n" + "\u0000" ] }, { @@ -2319,7 +3000,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name final_BoxScale --force ...'\n" + "Running DVC command: 'stage add --name locality_S_ConfigurationSelection_9 --force ...'\n", + "\u0000" ] }, { @@ -2333,20 +3015,27 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name final_BoxScale_mapping --force ...'\n", - "\u0000" + "Running DVC command: 'stage add --name locality_S_CP2KSinglePoint_9 --force ...'\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\u0000\u0000" + "\u0000" ] }, { "name": "stderr", "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name locality_S_AnalyseSingleForceSensitivity --force ...'\n", + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", "text": [ "\u0000" ] @@ -2374,6 +3063,16 @@ " num_oscillations=3,\n", ")\n", "\n", + "locality_constraints = {}\n", + "for atom_type in [\"C\", \"H\", \"O\", \"S\"]:\n", + " locality_constraints[atom_type] = []\n", + " for radius in [2, 3, 4, 5, 6, 7, 8, 1, 9]:\n", + " locality_constraints[atom_type].append(\n", + " ips.calculators.FixedSphereConstraint(\n", + " atom_id=0, radius=radius, atom_type=atom_type\n", + " )\n", + " )\n", + "\n", "with ips.Project(automatic_node_names=True) as project:\n", " mol = ips.configuration_generation.SmilesToAtoms(smiles=\"CS(=O)C\")\n", "\n", @@ -2404,7 +3103,7 @@ " test_data = test_selection.atoms\n", "\n", " for cycle in range(6):\n", - " with project.group(name=f\"AL_{cycle}\") as group:\n", + " with project.group(f\"AL_{cycle}\") as group:\n", " # Define the ML model\n", " model1 = ips.models.Apax(\n", " data=train_data,\n", @@ -2473,7 +3172,7 @@ " data_id=-1,\n", " )\n", "\n", - " with project.group(name=\"bootstrap_0\") as group:\n", + " with project.group(\"bootstrap_0\") as group:\n", " bootstrap_train_data = (\n", " ips.bootstrap.RotateMolecules(\n", " data=geopt.atoms,\n", @@ -2564,7 +3263,7 @@ " data_id=-1,\n", " )\n", "\n", - " with project.group(name=\"bootstrap_1\") as group:\n", + " with project.group(\"bootstrap_1\") as group:\n", " md = ips.calculators.ASEMD(\n", " data=geopt.atoms,\n", " data_id=-1,\n", @@ -2602,7 +3301,7 @@ "\n", "\n", " for cycle in range(2):\n", - " with project.group(name=f\"AL2_{cycle}\") as group:\n", + " with project.group(f\"AL2_{cycle}\") as group:\n", " model1 = ips.models.Apax(\n", " data=train_data,\n", " validation_data=test_data,\n", @@ -2675,15 +3374,50 @@ " wfn_restart_node=cp2k,\n", " ).atoms\n", "\n", - " with project.group(name=\"isolated_mol\") as group:\n", + " with project.group(\"isolated_mol\") as group:\n", " conformers = ips.configuration_generation.SmilesToConformers(smiles=\"CS(=O)C\", numConfs=200)\n", - " cp2k = ips.calculators.CP2KSinglePoint(\n", + " cp2k_x = ips.calculators.CP2KSinglePoint(\n", " data=conformers.atoms,\n", " cp2k_files=[\"BASIS_MOLOPT\", \"GTH_POTENTIALS\", \"dftd3.dat\"],\n", " cp2k_shell=cp2k_shell,\n", " )\n", + " \n", + " locality_groups = []\n", + " for atom_type in locality_constraints:\n", + " with project.group(\"locality\", atom_type) as group:\n", + " locality_groups.append(group)\n", + " md_list = []\n", + " dft_list = []\n", + " for constraint in locality_constraints[atom_type]:\n", + " md = ips.calculators.ASEMD(\n", + " data=geopt.atoms,\n", + " data_id=-1,\n", + " model=ensemble_model,\n", + " thermostat=thermostat,\n", + " checker_list=[uncertainty_check],\n", + " constraint_list=[constraint],\n", + " steps=10000,\n", + " sampling_rate=100,\n", + " )\n", + " md_list.append(md)\n", + "\n", + " configurations = ips.configuration_selection.RandomSelection(\n", + " data=md.atoms, n_configurations=7\n", + " )\n", + " cp2k_x = ips.calculators.CP2KSinglePoint(\n", + " data=configurations.atoms,\n", + " cp2k_files=[\"BASIS_MOLOPT\", \"GTH_POTENTIALS\", \"dftd3.dat\"],\n", + " cp2k_shell=cp2k_shell,\n", + " wfn_restart_node=cp2k,\n", + " )\n", + " dft_list.append(cp2k_x)\n", + " \n", + " analysis = ips.analysis.AnalyseSingleForceSensitivity(\n", + " data=dft_list,\n", + " sim_list=md_list,\n", + " )\n", "\n", - " with project.group(name=\"final\") as final:\n", + " with project.group(\"final\") as final:\n", " model = ips.models.Apax(\n", " data=train_data,\n", " validation_data=test_data,\n", @@ -2700,15 +3434,30 @@ " )\n", "\n", " \n", - "project.build() # final" + "project.build(nodes=locality_groups) # final" ] }, { "cell_type": "code", - "execution_count": null, + "execution_count": 4, "metadata": {}, - "outputs": [], - "source": [] + "outputs": [ + { + "ename": "OSError", + "evalue": "Background processes not supported.", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mOSError\u001b[0m Traceback (most recent call last)", + "Cell \u001b[0;32mIn[4], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m get_ipython()\u001b[39m.\u001b[39;49msystem(\u001b[39m'\u001b[39;49m\u001b[39mnohup dvc repro &\u001b[39;49m\u001b[39m'\u001b[39;49m)\n", + "File \u001b[0;32m/data/fzills/miniconda3/envs/ipsuite/lib/python3.10/site-packages/ipykernel/zmqshell.py:639\u001b[0m, in \u001b[0;36mZMQInteractiveShell.system_piped\u001b[0;34m(self, cmd)\u001b[0m\n\u001b[1;32m 632\u001b[0m \u001b[39mif\u001b[39;00m cmd\u001b[39m.\u001b[39mrstrip()\u001b[39m.\u001b[39mendswith(\u001b[39m\"\u001b[39m\u001b[39m&\u001b[39m\u001b[39m\"\u001b[39m):\n\u001b[1;32m 633\u001b[0m \u001b[39m# this is *far* from a rigorous test\u001b[39;00m\n\u001b[1;32m 634\u001b[0m \u001b[39m# We do not support backgrounding processes because we either use\u001b[39;00m\n\u001b[1;32m 635\u001b[0m \u001b[39m# pexpect or pipes to read from. Users can always just call\u001b[39;00m\n\u001b[1;32m 636\u001b[0m \u001b[39m# os.system() or use ip.system=ip.system_raw\u001b[39;00m\n\u001b[1;32m 637\u001b[0m \u001b[39m# if they really want a background process.\u001b[39;00m\n\u001b[1;32m 638\u001b[0m msg \u001b[39m=\u001b[39m \u001b[39m\"\u001b[39m\u001b[39mBackground processes not supported.\u001b[39m\u001b[39m\"\u001b[39m\n\u001b[0;32m--> 639\u001b[0m \u001b[39mraise\u001b[39;00m \u001b[39mOSError\u001b[39;00m(msg)\n\u001b[1;32m 641\u001b[0m \u001b[39m# we explicitly do NOT return the subprocess status code, because\u001b[39;00m\n\u001b[1;32m 642\u001b[0m \u001b[39m# a non-None value would trigger :func:`sys.displayhook` calls.\u001b[39;00m\n\u001b[1;32m 643\u001b[0m \u001b[39m# Instead, we store the exit_code in user_ns.\u001b[39;00m\n\u001b[1;32m 644\u001b[0m \u001b[39m# Also, protect system call from UNC paths on Windows here too\u001b[39;00m\n\u001b[1;32m 645\u001b[0m \u001b[39m# as is done in InteractiveShell.system_raw\u001b[39;00m\n\u001b[1;32m 646\u001b[0m \u001b[39mif\u001b[39;00m sys\u001b[39m.\u001b[39mplatform \u001b[39m==\u001b[39m \u001b[39m\"\u001b[39m\u001b[39mwin32\u001b[39m\u001b[39m\"\u001b[39m:\n", + "\u001b[0;31mOSError\u001b[0m: Background processes not supported." + ] + } + ], + "source": [ + "!nohup dvc repro &" + ] } ], "metadata": { diff --git a/nodes/locality/C/ASEMD/.gitignore b/nodes/locality/C/ASEMD/.gitignore new file mode 100644 index 0000000..2c37dab --- /dev/null +++ b/nodes/locality/C/ASEMD/.gitignore @@ -0,0 +1,4 @@ +/metrics_dict.csv +/velocities_cache.json +/trajectory.h5 +/model diff --git a/nodes/locality/C/ASEMD/node-meta.json b/nodes/locality/C/ASEMD/node-meta.json new file mode 100644 index 0000000..4252f72 --- /dev/null +++ b/nodes/locality/C/ASEMD/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d1dc78a2-b8f4-4516-a3a1-d450a3671361"} \ No newline at end of file diff --git a/nodes/locality/C/ASEMD/steps_before_stopping.json b/nodes/locality/C/ASEMD/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/C/ASEMD/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/C/ASEMD_1/.gitignore b/nodes/locality/C/ASEMD_1/.gitignore new file mode 100644 index 0000000..7d074fa --- /dev/null +++ b/nodes/locality/C/ASEMD_1/.gitignore @@ -0,0 +1,4 @@ +/velocities_cache.json +/model +/trajectory.h5 +/metrics_dict.csv diff --git a/nodes/locality/C/ASEMD_1/node-meta.json b/nodes/locality/C/ASEMD_1/node-meta.json new file mode 100644 index 0000000..150b685 --- /dev/null +++ b/nodes/locality/C/ASEMD_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "55720e6a-d4cc-479b-85b0-3cd5000479d9"} \ No newline at end of file diff --git a/nodes/locality/C/ASEMD_1/steps_before_stopping.json b/nodes/locality/C/ASEMD_1/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/C/ASEMD_1/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/C/ASEMD_2/.gitignore b/nodes/locality/C/ASEMD_2/.gitignore new file mode 100644 index 0000000..c0e3fbc --- /dev/null +++ b/nodes/locality/C/ASEMD_2/.gitignore @@ -0,0 +1,4 @@ +/velocities_cache.json +/model +/metrics_dict.csv +/trajectory.h5 diff --git a/nodes/locality/C/ASEMD_2/node-meta.json b/nodes/locality/C/ASEMD_2/node-meta.json new file mode 100644 index 0000000..de26566 --- /dev/null +++ b/nodes/locality/C/ASEMD_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "a4eb8ef3-f1f1-4b83-99fd-49fbfd9f74c4"} \ No newline at end of file diff --git a/nodes/locality/C/ASEMD_2/steps_before_stopping.json b/nodes/locality/C/ASEMD_2/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/C/ASEMD_2/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/C/ASEMD_3/.gitignore b/nodes/locality/C/ASEMD_3/.gitignore new file mode 100644 index 0000000..9b29e77 --- /dev/null +++ b/nodes/locality/C/ASEMD_3/.gitignore @@ -0,0 +1,4 @@ +/metrics_dict.csv +/trajectory.h5 +/velocities_cache.json +/model diff --git a/nodes/locality/C/ASEMD_3/node-meta.json b/nodes/locality/C/ASEMD_3/node-meta.json new file mode 100644 index 0000000..57d61ee --- /dev/null +++ b/nodes/locality/C/ASEMD_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "cc3a1992-fcd7-40b8-9afd-13a8832b20b2"} \ No newline at end of file diff --git a/nodes/locality/C/ASEMD_3/steps_before_stopping.json b/nodes/locality/C/ASEMD_3/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/C/ASEMD_3/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/C/ASEMD_4/.gitignore b/nodes/locality/C/ASEMD_4/.gitignore new file mode 100644 index 0000000..bc59cfd --- /dev/null +++ b/nodes/locality/C/ASEMD_4/.gitignore @@ -0,0 +1,4 @@ +/metrics_dict.csv +/trajectory.h5 +/model +/velocities_cache.json diff --git a/nodes/locality/C/ASEMD_4/node-meta.json b/nodes/locality/C/ASEMD_4/node-meta.json new file mode 100644 index 0000000..8fc976a --- /dev/null +++ b/nodes/locality/C/ASEMD_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "a18f94f5-128b-47a6-b9dc-47402815c95c"} \ No newline at end of file diff --git a/nodes/locality/C/ASEMD_4/steps_before_stopping.json b/nodes/locality/C/ASEMD_4/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/C/ASEMD_4/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/C/ASEMD_5/.gitignore b/nodes/locality/C/ASEMD_5/.gitignore new file mode 100644 index 0000000..b2fad99 --- /dev/null +++ b/nodes/locality/C/ASEMD_5/.gitignore @@ -0,0 +1,4 @@ +/velocities_cache.json +/metrics_dict.csv +/trajectory.h5 +/model diff --git a/nodes/locality/C/ASEMD_5/node-meta.json b/nodes/locality/C/ASEMD_5/node-meta.json new file mode 100644 index 0000000..bf30af6 --- /dev/null +++ b/nodes/locality/C/ASEMD_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f68ae7da-4c1e-4bd2-83d7-dce27d9e8231"} \ No newline at end of file diff --git a/nodes/locality/C/ASEMD_5/steps_before_stopping.json b/nodes/locality/C/ASEMD_5/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/C/ASEMD_5/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/C/ASEMD_6/.gitignore b/nodes/locality/C/ASEMD_6/.gitignore new file mode 100644 index 0000000..962955e --- /dev/null +++ b/nodes/locality/C/ASEMD_6/.gitignore @@ -0,0 +1,4 @@ +/velocities_cache.json +/trajectory.h5 +/metrics_dict.csv +/model diff --git a/nodes/locality/C/ASEMD_6/node-meta.json b/nodes/locality/C/ASEMD_6/node-meta.json new file mode 100644 index 0000000..89fe6e2 --- /dev/null +++ b/nodes/locality/C/ASEMD_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e6ba9c2d-6b0e-4cfb-83fb-53e8f28f896c"} \ No newline at end of file diff --git a/nodes/locality/C/ASEMD_6/steps_before_stopping.json b/nodes/locality/C/ASEMD_6/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/C/ASEMD_6/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/C/ASEMD_7/.gitignore b/nodes/locality/C/ASEMD_7/.gitignore new file mode 100644 index 0000000..3ee5f7a --- /dev/null +++ b/nodes/locality/C/ASEMD_7/.gitignore @@ -0,0 +1,4 @@ +/model +/trajectory.h5 +/metrics_dict.csv +/velocities_cache.json diff --git a/nodes/locality/C/ASEMD_7/node-meta.json b/nodes/locality/C/ASEMD_7/node-meta.json new file mode 100644 index 0000000..54c6dcf --- /dev/null +++ b/nodes/locality/C/ASEMD_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "2ed21a4c-94b2-43e7-bc6a-63f5d38c427c"} \ No newline at end of file diff --git a/nodes/locality/C/ASEMD_7/steps_before_stopping.json b/nodes/locality/C/ASEMD_7/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/C/ASEMD_7/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/C/ASEMD_8/.gitignore b/nodes/locality/C/ASEMD_8/.gitignore new file mode 100644 index 0000000..7562e31 --- /dev/null +++ b/nodes/locality/C/ASEMD_8/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/model +/velocities_cache.json +/metrics_dict.csv diff --git a/nodes/locality/C/ASEMD_8/node-meta.json b/nodes/locality/C/ASEMD_8/node-meta.json new file mode 100644 index 0000000..aa4c82e --- /dev/null +++ b/nodes/locality/C/ASEMD_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "8c528470-d52b-4f99-96bd-6ee9bed204f4"} \ No newline at end of file diff --git a/nodes/locality/C/ASEMD_8/steps_before_stopping.json b/nodes/locality/C/ASEMD_8/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/C/ASEMD_8/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/C/AnalyseSingleForceSensitivity/.gitignore b/nodes/locality/C/AnalyseSingleForceSensitivity/.gitignore new file mode 100644 index 0000000..b711c41 --- /dev/null +++ b/nodes/locality/C/AnalyseSingleForceSensitivity/.gitignore @@ -0,0 +1,2 @@ +/sensitivity.png +/sensitivity.csv diff --git a/nodes/locality/C/AnalyseSingleForceSensitivity/node-meta.json b/nodes/locality/C/AnalyseSingleForceSensitivity/node-meta.json new file mode 100644 index 0000000..0d5161e --- /dev/null +++ b/nodes/locality/C/AnalyseSingleForceSensitivity/node-meta.json @@ -0,0 +1 @@ +{"uuid": "ef4bcfe5-48e8-446e-8726-30074ac97e44"} \ No newline at end of file diff --git a/nodes/locality/C/CP2KSinglePoint_1/.gitignore b/nodes/locality/C/CP2KSinglePoint_1/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_1/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/C/CP2KSinglePoint_1/node-meta.json b/nodes/locality/C/CP2KSinglePoint_1/node-meta.json new file mode 100644 index 0000000..46a59a9 --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "4271ac49-41b7-47cf-a654-e2d0dedcfca2"} \ No newline at end of file diff --git a/nodes/locality/C/CP2KSinglePoint_2/.gitignore b/nodes/locality/C/CP2KSinglePoint_2/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_2/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/C/CP2KSinglePoint_2/node-meta.json b/nodes/locality/C/CP2KSinglePoint_2/node-meta.json new file mode 100644 index 0000000..ed7125a --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "39f6609c-6b2c-46ef-a284-29ad666c9400"} \ No newline at end of file diff --git a/nodes/locality/C/CP2KSinglePoint_3/.gitignore b/nodes/locality/C/CP2KSinglePoint_3/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_3/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/C/CP2KSinglePoint_3/node-meta.json b/nodes/locality/C/CP2KSinglePoint_3/node-meta.json new file mode 100644 index 0000000..1fe7105 --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "1deeade7-63c9-409b-bed7-98b9ebb80adc"} \ No newline at end of file diff --git a/nodes/locality/C/CP2KSinglePoint_4/.gitignore b/nodes/locality/C/CP2KSinglePoint_4/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_4/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/C/CP2KSinglePoint_4/node-meta.json b/nodes/locality/C/CP2KSinglePoint_4/node-meta.json new file mode 100644 index 0000000..70aaca8 --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "ce59ae25-5954-4675-a53c-ff25f9a09a8b"} \ No newline at end of file diff --git a/nodes/locality/C/CP2KSinglePoint_5/.gitignore b/nodes/locality/C/CP2KSinglePoint_5/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_5/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/C/CP2KSinglePoint_5/node-meta.json b/nodes/locality/C/CP2KSinglePoint_5/node-meta.json new file mode 100644 index 0000000..2d26780 --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "17dc2c18-d4f3-4113-933c-aca9cef93d08"} \ No newline at end of file diff --git a/nodes/locality/C/CP2KSinglePoint_6/.gitignore b/nodes/locality/C/CP2KSinglePoint_6/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_6/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/C/CP2KSinglePoint_6/node-meta.json b/nodes/locality/C/CP2KSinglePoint_6/node-meta.json new file mode 100644 index 0000000..2929599 --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "bb21d3ab-9152-4a76-93c2-1e5d8897acff"} \ No newline at end of file diff --git a/nodes/locality/C/CP2KSinglePoint_7/.gitignore b/nodes/locality/C/CP2KSinglePoint_7/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_7/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/C/CP2KSinglePoint_7/node-meta.json b/nodes/locality/C/CP2KSinglePoint_7/node-meta.json new file mode 100644 index 0000000..ddfe12e --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e6615a50-c352-4916-a21f-3f1170ee0d30"} \ No newline at end of file diff --git a/nodes/locality/C/CP2KSinglePoint_8/.gitignore b/nodes/locality/C/CP2KSinglePoint_8/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_8/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/C/CP2KSinglePoint_8/node-meta.json b/nodes/locality/C/CP2KSinglePoint_8/node-meta.json new file mode 100644 index 0000000..0e160f5 --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "a7f9bb3f-bfbb-423c-8570-41ad36afd2f7"} \ No newline at end of file diff --git a/nodes/locality/C/CP2KSinglePoint_9/.gitignore b/nodes/locality/C/CP2KSinglePoint_9/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_9/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/C/CP2KSinglePoint_9/node-meta.json b/nodes/locality/C/CP2KSinglePoint_9/node-meta.json new file mode 100644 index 0000000..22e6763 --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_9/node-meta.json @@ -0,0 +1 @@ +{"uuid": "8d32165e-4eab-4592-a32a-c23e0ef88b36"} \ No newline at end of file diff --git a/nodes/locality/C/ConfigurationSelection_1/.gitignore b/nodes/locality/C/ConfigurationSelection_1/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/C/ConfigurationSelection_1/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/C/ConfigurationSelection_1/node-meta.json b/nodes/locality/C/ConfigurationSelection_1/node-meta.json new file mode 100644 index 0000000..41b3d78 --- /dev/null +++ b/nodes/locality/C/ConfigurationSelection_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "73a3324b-b458-4d00-8365-55cdfcca56ba"} \ No newline at end of file diff --git a/nodes/locality/C/ConfigurationSelection_2/.gitignore b/nodes/locality/C/ConfigurationSelection_2/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/C/ConfigurationSelection_2/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/C/ConfigurationSelection_2/node-meta.json b/nodes/locality/C/ConfigurationSelection_2/node-meta.json new file mode 100644 index 0000000..a7258f0 --- /dev/null +++ b/nodes/locality/C/ConfigurationSelection_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "28c668e3-50d9-4a80-8cfa-1b76dad481a6"} \ No newline at end of file diff --git a/nodes/locality/C/ConfigurationSelection_3/.gitignore b/nodes/locality/C/ConfigurationSelection_3/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/C/ConfigurationSelection_3/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/C/ConfigurationSelection_3/node-meta.json b/nodes/locality/C/ConfigurationSelection_3/node-meta.json new file mode 100644 index 0000000..f62d5c9 --- /dev/null +++ b/nodes/locality/C/ConfigurationSelection_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "4095749e-f5d7-41e4-b84a-59ab0acad563"} \ No newline at end of file diff --git a/nodes/locality/C/ConfigurationSelection_4/.gitignore b/nodes/locality/C/ConfigurationSelection_4/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/C/ConfigurationSelection_4/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/C/ConfigurationSelection_4/node-meta.json b/nodes/locality/C/ConfigurationSelection_4/node-meta.json new file mode 100644 index 0000000..09a8815 --- /dev/null +++ b/nodes/locality/C/ConfigurationSelection_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "c8c2bf63-1757-4f13-b10b-bce0b838a82f"} \ No newline at end of file diff --git a/nodes/locality/C/ConfigurationSelection_5/.gitignore b/nodes/locality/C/ConfigurationSelection_5/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/C/ConfigurationSelection_5/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/C/ConfigurationSelection_5/node-meta.json b/nodes/locality/C/ConfigurationSelection_5/node-meta.json new file mode 100644 index 0000000..d95649b --- /dev/null +++ b/nodes/locality/C/ConfigurationSelection_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "26aaabff-1fbb-4612-b399-15bdd3a89f35"} \ No newline at end of file diff --git a/nodes/locality/C/ConfigurationSelection_6/.gitignore b/nodes/locality/C/ConfigurationSelection_6/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/C/ConfigurationSelection_6/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/C/ConfigurationSelection_6/node-meta.json b/nodes/locality/C/ConfigurationSelection_6/node-meta.json new file mode 100644 index 0000000..e9e2eab --- /dev/null +++ b/nodes/locality/C/ConfigurationSelection_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "3a207187-ae85-44c4-ae91-cf5fdb54e4db"} \ No newline at end of file diff --git a/nodes/locality/C/ConfigurationSelection_7/.gitignore b/nodes/locality/C/ConfigurationSelection_7/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/C/ConfigurationSelection_7/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/C/ConfigurationSelection_7/node-meta.json b/nodes/locality/C/ConfigurationSelection_7/node-meta.json new file mode 100644 index 0000000..b530536 --- /dev/null +++ b/nodes/locality/C/ConfigurationSelection_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "6a883f95-1246-47d0-abc3-b0d7692dffdc"} \ No newline at end of file diff --git a/nodes/locality/C/ConfigurationSelection_8/.gitignore b/nodes/locality/C/ConfigurationSelection_8/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/C/ConfigurationSelection_8/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/C/ConfigurationSelection_8/node-meta.json b/nodes/locality/C/ConfigurationSelection_8/node-meta.json new file mode 100644 index 0000000..1b465d1 --- /dev/null +++ b/nodes/locality/C/ConfigurationSelection_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "eb80853d-9642-4b3a-a5c4-d32108bad6fe"} \ No newline at end of file diff --git a/nodes/locality/C/ConfigurationSelection_9/.gitignore b/nodes/locality/C/ConfigurationSelection_9/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/C/ConfigurationSelection_9/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/C/ConfigurationSelection_9/node-meta.json b/nodes/locality/C/ConfigurationSelection_9/node-meta.json new file mode 100644 index 0000000..1fd33f3 --- /dev/null +++ b/nodes/locality/C/ConfigurationSelection_9/node-meta.json @@ -0,0 +1 @@ +{"uuid": "c5930fdc-21d5-41ac-a277-143f8f074960"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_1_checker_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_1_checker_list_0/node-meta.json new file mode 100644 index 0000000..4a01258 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_1_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": 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/dev/null +++ b/nodes/locality/C/locality_C_ASEMD_2_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "22d1ea0c-032e-42a6-8214-33b2428fd8e7"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_2_constraint_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_2_constraint_list_0/node-meta.json new file mode 100644 index 0000000..dfdfa28 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_2_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d6cbff4f-f19c-4931-806e-34d9a2c86ba0"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_2_thermostat/node-meta.json b/nodes/locality/C/locality_C_ASEMD_2_thermostat/node-meta.json new file mode 100644 index 0000000..27e49c3 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_2_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "a25d7461-aeba-4144-993c-5ed5a024c481"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_3_checker_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_3_checker_list_0/node-meta.json new file mode 100644 index 0000000..8e60ae8 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_3_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "b6e5d77e-84d2-447c-9517-fa2657b33419"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_3_constraint_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_3_constraint_list_0/node-meta.json new file mode 100644 index 0000000..5ea44fd --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_3_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "01d1ad2b-e1f7-4dad-93fa-a8d2303d6159"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_3_thermostat/node-meta.json b/nodes/locality/C/locality_C_ASEMD_3_thermostat/node-meta.json new file mode 100644 index 0000000..906255e --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_3_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "2d174107-2156-4376-9c17-49c73fbaca99"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_4_checker_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_4_checker_list_0/node-meta.json new file mode 100644 index 0000000..bd63c7c --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_4_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "4149127c-acda-4fb1-a0d9-b8fb17cbf5ba"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_4_constraint_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_4_constraint_list_0/node-meta.json new file mode 100644 index 0000000..58a5f17 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_4_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "0b5e2689-662c-4d30-a700-8f6d4dbcd703"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_4_thermostat/node-meta.json b/nodes/locality/C/locality_C_ASEMD_4_thermostat/node-meta.json new file mode 100644 index 0000000..3b47ea6 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_4_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "a573c543-c83b-419f-ae5f-8512c0df38f6"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_5_checker_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_5_checker_list_0/node-meta.json new file mode 100644 index 0000000..7b6437a --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_5_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "107161c6-2a26-492b-a637-8ec3986a5ced"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_5_constraint_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_5_constraint_list_0/node-meta.json new file mode 100644 index 0000000..a419e5c --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_5_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "3c159604-e0dc-43c8-8c95-0bd7bc95e500"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_5_thermostat/node-meta.json b/nodes/locality/C/locality_C_ASEMD_5_thermostat/node-meta.json new file mode 100644 index 0000000..aa6b7a0 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_5_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "1e329840-be26-438e-93bb-c8a46f29e9bd"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_6_checker_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_6_checker_list_0/node-meta.json new file mode 100644 index 0000000..3fd97a5 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_6_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "9c8e9db5-32d3-4c1b-a2af-8361917258d8"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_6_constraint_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_6_constraint_list_0/node-meta.json new file mode 100644 index 0000000..f5b4fbd --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_6_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f008224d-a09d-44d9-92cf-07add7afd92c"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_6_thermostat/node-meta.json b/nodes/locality/C/locality_C_ASEMD_6_thermostat/node-meta.json new file mode 100644 index 0000000..3f11bca --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_6_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "5a471cfa-c78e-4189-8c92-6416d01ff54b"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_7_checker_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_7_checker_list_0/node-meta.json new file mode 100644 index 0000000..33349f6 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_7_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d7dd3a0c-d849-41e0-8b0e-24b802098032"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_7_constraint_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_7_constraint_list_0/node-meta.json new file mode 100644 index 0000000..5eec1b8 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_7_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "95f3b4b1-0f40-4266-80d8-be7a8efa2332"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_7_thermostat/node-meta.json b/nodes/locality/C/locality_C_ASEMD_7_thermostat/node-meta.json new file mode 100644 index 0000000..2ff9c6f --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_7_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "39b77a15-2723-4cad-a391-c7a0fbdd01cd"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_8_checker_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_8_checker_list_0/node-meta.json new file mode 100644 index 0000000..11f39d7 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_8_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "7eefe58a-6313-424a-b3b9-9a8700224876"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_8_constraint_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_8_constraint_list_0/node-meta.json new file mode 100644 index 0000000..9bfdf72 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_8_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "3deea0ec-ed47-4f67-8329-e57e66074c95"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_8_thermostat/node-meta.json b/nodes/locality/C/locality_C_ASEMD_8_thermostat/node-meta.json new file mode 100644 index 0000000..e4deff3 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_8_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "05ed5b45-4bfb-4274-a8bd-1140dd2f47c9"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_checker_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_checker_list_0/node-meta.json new file mode 100644 index 0000000..a93c7e0 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "ee95bcf0-74cd-4ab5-9b5f-d01502d1f63a"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_constraint_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_constraint_list_0/node-meta.json new file mode 100644 index 0000000..856e331 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "00c4701b-6026-45b2-b4e6-ad19bc8f56db"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_thermostat/node-meta.json b/nodes/locality/C/locality_C_ASEMD_thermostat/node-meta.json new file mode 100644 index 0000000..5e7ecfb --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "735e8874-ae31-467a-a3f1-325a6b03fc19"} \ No newline at end of file diff --git a/nodes/locality/H/ASEMD/.gitignore b/nodes/locality/H/ASEMD/.gitignore new file mode 100644 index 0000000..efcb5ec --- /dev/null +++ b/nodes/locality/H/ASEMD/.gitignore @@ -0,0 +1,4 @@ +/metrics_dict.csv +/model +/trajectory.h5 +/velocities_cache.json diff --git a/nodes/locality/H/ASEMD/node-meta.json b/nodes/locality/H/ASEMD/node-meta.json new file mode 100644 index 0000000..88e694d --- /dev/null +++ b/nodes/locality/H/ASEMD/node-meta.json @@ -0,0 +1 @@ +{"uuid": "bef3a8df-6390-424e-8473-6f6dda4a178b"} \ No newline at end of file diff --git a/nodes/locality/H/ASEMD/steps_before_stopping.json b/nodes/locality/H/ASEMD/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/H/ASEMD/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/H/ASEMD_1/.gitignore b/nodes/locality/H/ASEMD_1/.gitignore new file mode 100644 index 0000000..9b29e77 --- /dev/null +++ b/nodes/locality/H/ASEMD_1/.gitignore @@ -0,0 +1,4 @@ +/metrics_dict.csv +/trajectory.h5 +/velocities_cache.json +/model diff --git a/nodes/locality/H/ASEMD_1/node-meta.json b/nodes/locality/H/ASEMD_1/node-meta.json new file mode 100644 index 0000000..0f760ed --- /dev/null +++ b/nodes/locality/H/ASEMD_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "c92c252f-7469-461e-8c42-5e85c2dc6331"} \ No newline at end of file diff --git a/nodes/locality/H/ASEMD_1/steps_before_stopping.json b/nodes/locality/H/ASEMD_1/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/H/ASEMD_1/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/H/ASEMD_2/.gitignore b/nodes/locality/H/ASEMD_2/.gitignore new file mode 100644 index 0000000..bc59cfd --- /dev/null +++ b/nodes/locality/H/ASEMD_2/.gitignore @@ -0,0 +1,4 @@ +/metrics_dict.csv +/trajectory.h5 +/model +/velocities_cache.json diff --git a/nodes/locality/H/ASEMD_2/node-meta.json b/nodes/locality/H/ASEMD_2/node-meta.json new file mode 100644 index 0000000..615946e --- /dev/null +++ b/nodes/locality/H/ASEMD_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "2926cd03-fe02-4da2-af15-b4b18ccc8ab3"} \ No newline at end of file diff --git a/nodes/locality/H/ASEMD_2/steps_before_stopping.json b/nodes/locality/H/ASEMD_2/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/H/ASEMD_2/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/H/ASEMD_3/.gitignore b/nodes/locality/H/ASEMD_3/.gitignore new file mode 100644 index 0000000..28ccee8 --- /dev/null +++ b/nodes/locality/H/ASEMD_3/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/velocities_cache.json +/metrics_dict.csv +/model diff --git a/nodes/locality/H/ASEMD_3/node-meta.json b/nodes/locality/H/ASEMD_3/node-meta.json new file mode 100644 index 0000000..d827084 --- /dev/null +++ b/nodes/locality/H/ASEMD_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "636e675b-e638-4ffb-9a8f-1b2e290c11f2"} \ No newline at end of file diff --git a/nodes/locality/H/ASEMD_3/steps_before_stopping.json b/nodes/locality/H/ASEMD_3/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/H/ASEMD_3/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/H/ASEMD_4/.gitignore b/nodes/locality/H/ASEMD_4/.gitignore new file mode 100644 index 0000000..efcb5ec --- /dev/null +++ b/nodes/locality/H/ASEMD_4/.gitignore @@ -0,0 +1,4 @@ +/metrics_dict.csv +/model +/trajectory.h5 +/velocities_cache.json diff --git a/nodes/locality/H/ASEMD_4/node-meta.json b/nodes/locality/H/ASEMD_4/node-meta.json new file mode 100644 index 0000000..bb2d113 --- /dev/null +++ b/nodes/locality/H/ASEMD_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "98ca5241-cbe4-4fbf-b2c9-40e53f0a222b"} \ No newline at end of file diff --git a/nodes/locality/H/ASEMD_4/steps_before_stopping.json b/nodes/locality/H/ASEMD_4/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/H/ASEMD_4/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/H/ASEMD_5/.gitignore b/nodes/locality/H/ASEMD_5/.gitignore new file mode 100644 index 0000000..1b0be38 --- /dev/null +++ b/nodes/locality/H/ASEMD_5/.gitignore @@ -0,0 +1,4 @@ +/model +/trajectory.h5 +/velocities_cache.json +/metrics_dict.csv diff --git a/nodes/locality/H/ASEMD_5/node-meta.json b/nodes/locality/H/ASEMD_5/node-meta.json new file mode 100644 index 0000000..1130028 --- /dev/null +++ b/nodes/locality/H/ASEMD_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "6ad5f0fb-5a05-4f50-893e-7ebbd55d1404"} \ No newline at end of file diff --git a/nodes/locality/H/ASEMD_5/steps_before_stopping.json b/nodes/locality/H/ASEMD_5/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/H/ASEMD_5/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/H/ASEMD_6/.gitignore b/nodes/locality/H/ASEMD_6/.gitignore new file mode 100644 index 0000000..efcb5ec --- /dev/null +++ b/nodes/locality/H/ASEMD_6/.gitignore @@ -0,0 +1,4 @@ +/metrics_dict.csv +/model +/trajectory.h5 +/velocities_cache.json diff --git a/nodes/locality/H/ASEMD_6/node-meta.json b/nodes/locality/H/ASEMD_6/node-meta.json new file mode 100644 index 0000000..8ebefce --- /dev/null +++ b/nodes/locality/H/ASEMD_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "4b701db2-96fa-4725-9050-726e559664d8"} \ No newline at end of file diff --git a/nodes/locality/H/ASEMD_6/steps_before_stopping.json b/nodes/locality/H/ASEMD_6/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/H/ASEMD_6/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/H/ASEMD_7/.gitignore b/nodes/locality/H/ASEMD_7/.gitignore new file mode 100644 index 0000000..e0dd74f --- /dev/null +++ b/nodes/locality/H/ASEMD_7/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/metrics_dict.csv +/model +/velocities_cache.json diff --git a/nodes/locality/H/ASEMD_7/node-meta.json b/nodes/locality/H/ASEMD_7/node-meta.json new file mode 100644 index 0000000..1c8cd2d --- /dev/null +++ b/nodes/locality/H/ASEMD_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "3e133c87-f20f-4d1e-b6b7-3a42588800e9"} \ No newline at end of file diff --git a/nodes/locality/H/ASEMD_7/steps_before_stopping.json b/nodes/locality/H/ASEMD_7/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/H/ASEMD_7/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/H/ASEMD_8/.gitignore b/nodes/locality/H/ASEMD_8/.gitignore new file mode 100644 index 0000000..e0dd74f --- /dev/null +++ b/nodes/locality/H/ASEMD_8/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/metrics_dict.csv +/model +/velocities_cache.json diff --git a/nodes/locality/H/ASEMD_8/node-meta.json b/nodes/locality/H/ASEMD_8/node-meta.json new file mode 100644 index 0000000..48c63ac --- /dev/null +++ b/nodes/locality/H/ASEMD_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "4f119e04-be32-4130-a16b-4d194db37088"} \ No newline at end of file diff --git a/nodes/locality/H/ASEMD_8/steps_before_stopping.json b/nodes/locality/H/ASEMD_8/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/H/ASEMD_8/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/H/AnalyseSingleForceSensitivity/.gitignore b/nodes/locality/H/AnalyseSingleForceSensitivity/.gitignore new file mode 100644 index 0000000..b711c41 --- /dev/null +++ b/nodes/locality/H/AnalyseSingleForceSensitivity/.gitignore @@ -0,0 +1,2 @@ +/sensitivity.png +/sensitivity.csv diff --git a/nodes/locality/H/AnalyseSingleForceSensitivity/node-meta.json b/nodes/locality/H/AnalyseSingleForceSensitivity/node-meta.json new file mode 100644 index 0000000..5112f8c --- /dev/null +++ b/nodes/locality/H/AnalyseSingleForceSensitivity/node-meta.json @@ -0,0 +1 @@ +{"uuid": "ac13c3c9-1952-4b82-903b-859e407c7149"} \ No newline at end of file diff --git a/nodes/locality/H/CP2KSinglePoint_1/.gitignore b/nodes/locality/H/CP2KSinglePoint_1/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_1/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/H/CP2KSinglePoint_1/node-meta.json b/nodes/locality/H/CP2KSinglePoint_1/node-meta.json new file mode 100644 index 0000000..585fdc7 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "8008fb95-02b1-406d-a2ee-ca56fbcc9e07"} \ No newline at end of file diff --git a/nodes/locality/H/CP2KSinglePoint_2/.gitignore b/nodes/locality/H/CP2KSinglePoint_2/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_2/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/H/CP2KSinglePoint_2/node-meta.json b/nodes/locality/H/CP2KSinglePoint_2/node-meta.json new file mode 100644 index 0000000..19b4dae --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "1d0b94d4-ce59-410f-a1e6-79febe05c7f5"} \ No newline at end of file diff --git a/nodes/locality/H/CP2KSinglePoint_3/.gitignore b/nodes/locality/H/CP2KSinglePoint_3/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_3/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/H/CP2KSinglePoint_3/node-meta.json b/nodes/locality/H/CP2KSinglePoint_3/node-meta.json new file mode 100644 index 0000000..926e9f2 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "4444ee12-bd30-4b65-b706-97c274c41e4a"} \ No newline at end of file diff --git a/nodes/locality/H/CP2KSinglePoint_4/.gitignore b/nodes/locality/H/CP2KSinglePoint_4/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_4/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/H/CP2KSinglePoint_4/node-meta.json b/nodes/locality/H/CP2KSinglePoint_4/node-meta.json new file mode 100644 index 0000000..a762584 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "4a3f7647-b660-4230-bc21-c2b300ccff1b"} \ No newline at end of file diff --git a/nodes/locality/H/CP2KSinglePoint_5/.gitignore b/nodes/locality/H/CP2KSinglePoint_5/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_5/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/H/CP2KSinglePoint_5/node-meta.json b/nodes/locality/H/CP2KSinglePoint_5/node-meta.json new file mode 100644 index 0000000..3082d4b --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "1b98bf1b-8227-45e7-8a5f-14fb34991f1f"} \ No newline at end of file diff --git a/nodes/locality/H/CP2KSinglePoint_6/.gitignore b/nodes/locality/H/CP2KSinglePoint_6/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_6/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/H/CP2KSinglePoint_6/node-meta.json b/nodes/locality/H/CP2KSinglePoint_6/node-meta.json new file mode 100644 index 0000000..757524d --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "86b6e3fd-27dd-456b-83fc-af101cd391e8"} \ No newline at end of file diff --git a/nodes/locality/H/CP2KSinglePoint_7/.gitignore b/nodes/locality/H/CP2KSinglePoint_7/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_7/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/H/CP2KSinglePoint_7/node-meta.json b/nodes/locality/H/CP2KSinglePoint_7/node-meta.json new file mode 100644 index 0000000..53f5dca --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f478dba2-80f9-4ae8-b81f-2bf4cc65a943"} \ No newline at end of file diff --git a/nodes/locality/H/CP2KSinglePoint_8/.gitignore b/nodes/locality/H/CP2KSinglePoint_8/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_8/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/H/CP2KSinglePoint_8/node-meta.json b/nodes/locality/H/CP2KSinglePoint_8/node-meta.json new file mode 100644 index 0000000..cbb653b --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "81c84b03-f1c2-4ba9-bc2e-c3f75c5462b7"} \ No newline at end of file diff --git a/nodes/locality/H/CP2KSinglePoint_9/.gitignore b/nodes/locality/H/CP2KSinglePoint_9/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_9/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/H/CP2KSinglePoint_9/node-meta.json b/nodes/locality/H/CP2KSinglePoint_9/node-meta.json new file mode 100644 index 0000000..1f33459 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_9/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e32e08a8-586f-449f-aec6-d93ea4627f2f"} \ No newline at end of file diff --git a/nodes/locality/H/ConfigurationSelection_1/.gitignore b/nodes/locality/H/ConfigurationSelection_1/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/H/ConfigurationSelection_1/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/H/ConfigurationSelection_1/node-meta.json b/nodes/locality/H/ConfigurationSelection_1/node-meta.json new file mode 100644 index 0000000..eb6eece --- /dev/null +++ b/nodes/locality/H/ConfigurationSelection_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "23d2c55d-d325-4fa5-b743-f912604cb310"} \ No newline at end of file diff --git a/nodes/locality/H/ConfigurationSelection_2/.gitignore b/nodes/locality/H/ConfigurationSelection_2/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/H/ConfigurationSelection_2/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/H/ConfigurationSelection_2/node-meta.json b/nodes/locality/H/ConfigurationSelection_2/node-meta.json new file mode 100644 index 0000000..2ea3014 --- /dev/null +++ b/nodes/locality/H/ConfigurationSelection_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "bf58c059-3b73-4839-83dc-a372e7d4bc4e"} \ No newline at end of file diff --git a/nodes/locality/H/ConfigurationSelection_3/.gitignore b/nodes/locality/H/ConfigurationSelection_3/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/H/ConfigurationSelection_3/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/H/ConfigurationSelection_3/node-meta.json b/nodes/locality/H/ConfigurationSelection_3/node-meta.json new file mode 100644 index 0000000..7c67830 --- /dev/null +++ b/nodes/locality/H/ConfigurationSelection_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "6e107c5b-2f01-4b8e-9517-e41b717c7e97"} \ No newline at end of file diff --git a/nodes/locality/H/ConfigurationSelection_4/.gitignore b/nodes/locality/H/ConfigurationSelection_4/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/H/ConfigurationSelection_4/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/H/ConfigurationSelection_4/node-meta.json b/nodes/locality/H/ConfigurationSelection_4/node-meta.json new file mode 100644 index 0000000..385c65c --- /dev/null +++ b/nodes/locality/H/ConfigurationSelection_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e07b9b3e-e29b-4341-9423-186c24f74566"} \ No newline at end of file diff --git a/nodes/locality/H/ConfigurationSelection_5/.gitignore b/nodes/locality/H/ConfigurationSelection_5/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/H/ConfigurationSelection_5/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/H/ConfigurationSelection_5/node-meta.json b/nodes/locality/H/ConfigurationSelection_5/node-meta.json new file mode 100644 index 0000000..aad4e52 --- /dev/null +++ b/nodes/locality/H/ConfigurationSelection_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "a05986da-9220-45c3-8c9b-e178c9eba9e4"} \ No newline at end of file diff --git a/nodes/locality/H/ConfigurationSelection_6/.gitignore b/nodes/locality/H/ConfigurationSelection_6/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/H/ConfigurationSelection_6/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/H/ConfigurationSelection_6/node-meta.json b/nodes/locality/H/ConfigurationSelection_6/node-meta.json new file mode 100644 index 0000000..ac5c6f8 --- /dev/null +++ b/nodes/locality/H/ConfigurationSelection_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "98c26709-621a-485f-b232-16a3071c0299"} \ No newline at end of file diff --git a/nodes/locality/H/ConfigurationSelection_7/.gitignore b/nodes/locality/H/ConfigurationSelection_7/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/H/ConfigurationSelection_7/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/H/ConfigurationSelection_7/node-meta.json b/nodes/locality/H/ConfigurationSelection_7/node-meta.json new file mode 100644 index 0000000..cbffe38 --- /dev/null +++ b/nodes/locality/H/ConfigurationSelection_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "05c20dea-1b53-4f26-8247-965c3dbef7e0"} \ No newline at end of file diff --git a/nodes/locality/H/ConfigurationSelection_8/.gitignore b/nodes/locality/H/ConfigurationSelection_8/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/H/ConfigurationSelection_8/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/H/ConfigurationSelection_8/node-meta.json b/nodes/locality/H/ConfigurationSelection_8/node-meta.json new file mode 100644 index 0000000..588f4a9 --- /dev/null +++ b/nodes/locality/H/ConfigurationSelection_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "47ac177a-bc15-4907-94b6-0c6124bb66d2"} \ No newline at end of file diff --git a/nodes/locality/H/ConfigurationSelection_9/.gitignore b/nodes/locality/H/ConfigurationSelection_9/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/H/ConfigurationSelection_9/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/H/ConfigurationSelection_9/node-meta.json b/nodes/locality/H/ConfigurationSelection_9/node-meta.json new file mode 100644 index 0000000..8d21e01 --- /dev/null +++ b/nodes/locality/H/ConfigurationSelection_9/node-meta.json @@ -0,0 +1 @@ +{"uuid": "ed752ebc-add8-4d46-b5c8-8a8deefaeaf5"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_1_checker_list_0/node-meta.json b/nodes/locality/H/locality_H_ASEMD_1_checker_list_0/node-meta.json new file mode 100644 index 0000000..b4e3897 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_1_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "05dac7d4-1b66-4cbb-a594-2656fc35daf0"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_1_constraint_list_0/node-meta.json b/nodes/locality/H/locality_H_ASEMD_1_constraint_list_0/node-meta.json new file mode 100644 index 0000000..08519f2 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_1_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e85a4a43-8c01-4453-81e5-f6c26ee622de"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_1_thermostat/node-meta.json b/nodes/locality/H/locality_H_ASEMD_1_thermostat/node-meta.json new file mode 100644 index 0000000..4ccb6f8 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_1_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "4fb99ab1-b835-4446-9352-6059c90174a9"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_2_checker_list_0/node-meta.json b/nodes/locality/H/locality_H_ASEMD_2_checker_list_0/node-meta.json new file mode 100644 index 0000000..b75fc3f --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_2_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "dc1f9887-3c31-486f-bcb5-e8e80b286d46"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_2_constraint_list_0/node-meta.json b/nodes/locality/H/locality_H_ASEMD_2_constraint_list_0/node-meta.json new file mode 100644 index 0000000..8ea8de5 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_2_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "149f2039-1200-46c8-8674-e6d5073ab0c4"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_2_thermostat/node-meta.json b/nodes/locality/H/locality_H_ASEMD_2_thermostat/node-meta.json new file mode 100644 index 0000000..0384369 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_2_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "8ef5f677-4bdb-446e-886c-2e8e7a89b53a"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_3_checker_list_0/node-meta.json b/nodes/locality/H/locality_H_ASEMD_3_checker_list_0/node-meta.json new file mode 100644 index 0000000..915ca13 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_3_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "765b93c4-d450-4b1a-aabf-3edff2e57607"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_3_constraint_list_0/node-meta.json b/nodes/locality/H/locality_H_ASEMD_3_constraint_list_0/node-meta.json new file mode 100644 index 0000000..660db12 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_3_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "bd0ee14b-01f0-4b7e-9117-e114a102e379"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_3_thermostat/node-meta.json b/nodes/locality/H/locality_H_ASEMD_3_thermostat/node-meta.json new file mode 100644 index 0000000..0757cf3 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_3_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "10e4d271-019c-4bcf-bee8-f4dd5bdfba68"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_4_checker_list_0/node-meta.json b/nodes/locality/H/locality_H_ASEMD_4_checker_list_0/node-meta.json new file mode 100644 index 0000000..32c5377 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_4_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "3ad9e91c-1a89-45a5-8844-0d75017df69a"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_4_constraint_list_0/node-meta.json b/nodes/locality/H/locality_H_ASEMD_4_constraint_list_0/node-meta.json new file mode 100644 index 0000000..1587be9 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_4_constraint_list_0/node-meta.json 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0000000..aeebe01 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_5_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "083b3ce1-96f7-4682-98a1-5fe0c61a295f"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_5_thermostat/node-meta.json b/nodes/locality/H/locality_H_ASEMD_5_thermostat/node-meta.json new file mode 100644 index 0000000..d343be6 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_5_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "8fce85ab-ba6a-447d-ae2f-db934c692163"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_6_checker_list_0/node-meta.json b/nodes/locality/H/locality_H_ASEMD_6_checker_list_0/node-meta.json new file mode 100644 index 0000000..4632955 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_6_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "850d10f9-6754-4c89-87d6-beefa815992e"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_6_constraint_list_0/node-meta.json b/nodes/locality/H/locality_H_ASEMD_6_constraint_list_0/node-meta.json new file mode 100644 index 0000000..e12e418 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_6_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "b2d4507a-5fc6-4a5d-ae50-4b0bffe446cb"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_6_thermostat/node-meta.json b/nodes/locality/H/locality_H_ASEMD_6_thermostat/node-meta.json new file mode 100644 index 0000000..9857c83 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_6_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "9376c19e-f6fd-45dc-84ca-e3c2a6af5f01"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_7_checker_list_0/node-meta.json b/nodes/locality/H/locality_H_ASEMD_7_checker_list_0/node-meta.json new file mode 100644 index 0000000..ad09949 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_7_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "0d669351-8f1f-46c7-af04-fd2cb346de5a"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_7_constraint_list_0/node-meta.json b/nodes/locality/H/locality_H_ASEMD_7_constraint_list_0/node-meta.json new file mode 100644 index 0000000..445efba --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_7_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e9513777-b24b-4c06-bfaa-6e02cddabd14"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_7_thermostat/node-meta.json b/nodes/locality/H/locality_H_ASEMD_7_thermostat/node-meta.json new file mode 100644 index 0000000..8f2b818 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_7_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "776a2947-07c8-4346-8581-951f6fb00e38"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_8_checker_list_0/node-meta.json b/nodes/locality/H/locality_H_ASEMD_8_checker_list_0/node-meta.json new file mode 100644 index 0000000..3bd5847 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_8_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "764bc070-29be-4ebe-964c-89415fb10a6b"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_8_constraint_list_0/node-meta.json b/nodes/locality/H/locality_H_ASEMD_8_constraint_list_0/node-meta.json new file mode 100644 index 0000000..ba90c6d --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_8_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "5c099bfc-bfb4-4849-ac00-68816b6c5d56"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_8_thermostat/node-meta.json b/nodes/locality/H/locality_H_ASEMD_8_thermostat/node-meta.json new file mode 100644 index 0000000..48bf353 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_8_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "af6bcb49-e08d-4c19-97bf-e6942c8fe95b"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_checker_list_0/node-meta.json b/nodes/locality/H/locality_H_ASEMD_checker_list_0/node-meta.json new file mode 100644 index 0000000..b9628a6 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "a4ac1487-92ef-4742-825e-7be22d23c243"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_constraint_list_0/node-meta.json b/nodes/locality/H/locality_H_ASEMD_constraint_list_0/node-meta.json new file mode 100644 index 0000000..60f8a8f --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "cc2a17aa-0f96-4139-bdf0-ef0231d33482"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_thermostat/node-meta.json b/nodes/locality/H/locality_H_ASEMD_thermostat/node-meta.json new file mode 100644 index 0000000..4a6c72d --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "8db56c37-e0aa-43a2-ad6a-53de6f47a637"} \ No newline at end of file diff --git a/nodes/locality/O/ASEMD/.gitignore b/nodes/locality/O/ASEMD/.gitignore new file mode 100644 index 0000000..28ccee8 --- /dev/null +++ b/nodes/locality/O/ASEMD/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/velocities_cache.json +/metrics_dict.csv +/model diff --git a/nodes/locality/O/ASEMD/node-meta.json b/nodes/locality/O/ASEMD/node-meta.json new file mode 100644 index 0000000..9938991 --- /dev/null +++ b/nodes/locality/O/ASEMD/node-meta.json @@ -0,0 +1 @@ +{"uuid": "544458fc-1db7-4890-a9fe-daa56258da56"} \ No newline at end of file diff --git a/nodes/locality/O/ASEMD/steps_before_stopping.json b/nodes/locality/O/ASEMD/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/O/ASEMD/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/O/ASEMD_1/.gitignore b/nodes/locality/O/ASEMD_1/.gitignore new file mode 100644 index 0000000..962955e --- /dev/null +++ b/nodes/locality/O/ASEMD_1/.gitignore @@ -0,0 +1,4 @@ +/velocities_cache.json +/trajectory.h5 +/metrics_dict.csv +/model diff --git a/nodes/locality/O/ASEMD_1/node-meta.json b/nodes/locality/O/ASEMD_1/node-meta.json new file mode 100644 index 0000000..98accfe --- /dev/null +++ b/nodes/locality/O/ASEMD_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f2099eb4-32fc-4000-988b-cec5acc94cc0"} \ No newline at end of file diff --git a/nodes/locality/O/ASEMD_1/steps_before_stopping.json b/nodes/locality/O/ASEMD_1/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/O/ASEMD_1/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/O/ASEMD_2/.gitignore b/nodes/locality/O/ASEMD_2/.gitignore new file mode 100644 index 0000000..7562e31 --- /dev/null +++ b/nodes/locality/O/ASEMD_2/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/model +/velocities_cache.json +/metrics_dict.csv diff --git a/nodes/locality/O/ASEMD_2/node-meta.json b/nodes/locality/O/ASEMD_2/node-meta.json new file mode 100644 index 0000000..99cb57c --- /dev/null +++ b/nodes/locality/O/ASEMD_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "94ab0b69-ecb8-4595-8fc4-02dd4ba8e678"} \ No newline at end of file diff --git a/nodes/locality/O/ASEMD_2/steps_before_stopping.json b/nodes/locality/O/ASEMD_2/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/O/ASEMD_2/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/O/ASEMD_3/.gitignore b/nodes/locality/O/ASEMD_3/.gitignore new file mode 100644 index 0000000..25e71d8 --- /dev/null +++ b/nodes/locality/O/ASEMD_3/.gitignore @@ -0,0 +1,4 @@ +/metrics_dict.csv +/model +/velocities_cache.json +/trajectory.h5 diff --git a/nodes/locality/O/ASEMD_3/node-meta.json b/nodes/locality/O/ASEMD_3/node-meta.json new file mode 100644 index 0000000..39081d9 --- /dev/null +++ b/nodes/locality/O/ASEMD_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f984f6e5-81be-45e3-99c6-1ae911b50abf"} \ No newline at end of file diff --git a/nodes/locality/O/ASEMD_3/steps_before_stopping.json b/nodes/locality/O/ASEMD_3/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/O/ASEMD_3/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/O/ASEMD_4/.gitignore b/nodes/locality/O/ASEMD_4/.gitignore new file mode 100644 index 0000000..c0e3fbc --- /dev/null +++ b/nodes/locality/O/ASEMD_4/.gitignore @@ -0,0 +1,4 @@ +/velocities_cache.json +/model +/metrics_dict.csv +/trajectory.h5 diff --git a/nodes/locality/O/ASEMD_4/node-meta.json b/nodes/locality/O/ASEMD_4/node-meta.json new file mode 100644 index 0000000..3e9bd98 --- /dev/null +++ b/nodes/locality/O/ASEMD_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "7f780b74-b8c6-42cd-aeea-8e197dce2470"} \ No newline at end of file diff --git a/nodes/locality/O/ASEMD_4/steps_before_stopping.json b/nodes/locality/O/ASEMD_4/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/O/ASEMD_4/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/O/ASEMD_5/.gitignore b/nodes/locality/O/ASEMD_5/.gitignore new file mode 100644 index 0000000..4494fdd --- /dev/null +++ b/nodes/locality/O/ASEMD_5/.gitignore @@ -0,0 +1,4 @@ +/model +/velocities_cache.json +/trajectory.h5 +/metrics_dict.csv diff --git a/nodes/locality/O/ASEMD_5/node-meta.json b/nodes/locality/O/ASEMD_5/node-meta.json new file mode 100644 index 0000000..c337792 --- /dev/null +++ b/nodes/locality/O/ASEMD_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d52e26e5-a9a3-4b5b-b23b-354426aacaca"} \ No newline at end of file diff --git a/nodes/locality/O/ASEMD_5/steps_before_stopping.json b/nodes/locality/O/ASEMD_5/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/O/ASEMD_5/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/O/ASEMD_6/.gitignore b/nodes/locality/O/ASEMD_6/.gitignore new file mode 100644 index 0000000..28ccee8 --- /dev/null +++ b/nodes/locality/O/ASEMD_6/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/velocities_cache.json +/metrics_dict.csv +/model diff --git a/nodes/locality/O/ASEMD_6/node-meta.json b/nodes/locality/O/ASEMD_6/node-meta.json new file mode 100644 index 0000000..67ee4e4 --- /dev/null +++ b/nodes/locality/O/ASEMD_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "6d1a5ee8-deea-4555-96ec-cc0e7a7c13eb"} \ No newline at end of file diff --git a/nodes/locality/O/ASEMD_6/steps_before_stopping.json b/nodes/locality/O/ASEMD_6/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/O/ASEMD_6/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/O/ASEMD_7/.gitignore b/nodes/locality/O/ASEMD_7/.gitignore new file mode 100644 index 0000000..48097f9 --- /dev/null +++ b/nodes/locality/O/ASEMD_7/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/metrics_dict.csv +/velocities_cache.json +/model diff --git a/nodes/locality/O/ASEMD_7/node-meta.json b/nodes/locality/O/ASEMD_7/node-meta.json new file mode 100644 index 0000000..ab58021 --- /dev/null +++ b/nodes/locality/O/ASEMD_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "32b68656-402e-489a-ab1d-102564f41bff"} \ No newline at end of file diff --git a/nodes/locality/O/ASEMD_7/steps_before_stopping.json b/nodes/locality/O/ASEMD_7/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/O/ASEMD_7/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/O/ASEMD_8/.gitignore b/nodes/locality/O/ASEMD_8/.gitignore new file mode 100644 index 0000000..962955e --- /dev/null +++ b/nodes/locality/O/ASEMD_8/.gitignore @@ -0,0 +1,4 @@ +/velocities_cache.json +/trajectory.h5 +/metrics_dict.csv +/model diff --git a/nodes/locality/O/ASEMD_8/node-meta.json b/nodes/locality/O/ASEMD_8/node-meta.json new file mode 100644 index 0000000..08b8504 --- /dev/null +++ b/nodes/locality/O/ASEMD_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "630a214a-7683-427e-bb83-1fc6212094e0"} \ No newline at end of file diff --git a/nodes/locality/O/ASEMD_8/steps_before_stopping.json b/nodes/locality/O/ASEMD_8/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/O/ASEMD_8/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/O/AnalyseSingleForceSensitivity/.gitignore b/nodes/locality/O/AnalyseSingleForceSensitivity/.gitignore new file mode 100644 index 0000000..e31d5d2 --- /dev/null +++ b/nodes/locality/O/AnalyseSingleForceSensitivity/.gitignore @@ -0,0 +1,2 @@ +/sensitivity.csv +/sensitivity.png diff --git a/nodes/locality/O/AnalyseSingleForceSensitivity/node-meta.json b/nodes/locality/O/AnalyseSingleForceSensitivity/node-meta.json new file mode 100644 index 0000000..252a73f --- /dev/null +++ b/nodes/locality/O/AnalyseSingleForceSensitivity/node-meta.json @@ -0,0 +1 @@ +{"uuid": "96903262-9b30-4433-a23e-73c198859456"} \ No newline at end of file diff --git a/nodes/locality/O/CP2KSinglePoint_1/.gitignore b/nodes/locality/O/CP2KSinglePoint_1/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/O/CP2KSinglePoint_1/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/O/CP2KSinglePoint_1/node-meta.json b/nodes/locality/O/CP2KSinglePoint_1/node-meta.json new file mode 100644 index 0000000..54891d1 --- /dev/null +++ b/nodes/locality/O/CP2KSinglePoint_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "088b2616-f67f-4cab-b89c-5afe8489e483"} \ No newline at end of file diff --git a/nodes/locality/O/CP2KSinglePoint_2/.gitignore b/nodes/locality/O/CP2KSinglePoint_2/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/O/CP2KSinglePoint_2/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/O/CP2KSinglePoint_2/node-meta.json b/nodes/locality/O/CP2KSinglePoint_2/node-meta.json new file mode 100644 index 0000000..2451755 --- /dev/null +++ b/nodes/locality/O/CP2KSinglePoint_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d2dbbc64-5d92-438b-9e8d-64556ea76a15"} \ No newline at end of file diff --git a/nodes/locality/O/CP2KSinglePoint_3/.gitignore b/nodes/locality/O/CP2KSinglePoint_3/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/O/CP2KSinglePoint_3/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/O/CP2KSinglePoint_3/node-meta.json b/nodes/locality/O/CP2KSinglePoint_3/node-meta.json new file mode 100644 index 0000000..26314e0 --- /dev/null +++ b/nodes/locality/O/CP2KSinglePoint_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f876691e-aa60-455b-a2cb-add841957446"} \ No newline at end of file diff --git a/nodes/locality/O/CP2KSinglePoint_4/.gitignore b/nodes/locality/O/CP2KSinglePoint_4/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/O/CP2KSinglePoint_4/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/O/CP2KSinglePoint_4/node-meta.json b/nodes/locality/O/CP2KSinglePoint_4/node-meta.json new file mode 100644 index 0000000..2742a3c --- /dev/null +++ b/nodes/locality/O/CP2KSinglePoint_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "9d1fd0b1-3548-4552-a7a2-9e59351372fe"} \ No newline at end of file diff --git a/nodes/locality/O/CP2KSinglePoint_5/.gitignore b/nodes/locality/O/CP2KSinglePoint_5/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/O/CP2KSinglePoint_5/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/O/CP2KSinglePoint_5/node-meta.json b/nodes/locality/O/CP2KSinglePoint_5/node-meta.json new file mode 100644 index 0000000..804681f --- /dev/null +++ b/nodes/locality/O/CP2KSinglePoint_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "3171bd62-2639-4ad1-bf82-a9253e261f4f"} \ No newline at end of file diff --git a/nodes/locality/O/CP2KSinglePoint_6/.gitignore b/nodes/locality/O/CP2KSinglePoint_6/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/O/CP2KSinglePoint_6/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/O/CP2KSinglePoint_6/node-meta.json b/nodes/locality/O/CP2KSinglePoint_6/node-meta.json new file mode 100644 index 0000000..9a4ea22 --- /dev/null +++ b/nodes/locality/O/CP2KSinglePoint_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "25b7c459-b1c6-44ba-88a2-6c490fa5101d"} \ No newline at end of file diff --git a/nodes/locality/O/CP2KSinglePoint_7/.gitignore b/nodes/locality/O/CP2KSinglePoint_7/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/O/CP2KSinglePoint_7/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/O/CP2KSinglePoint_7/node-meta.json b/nodes/locality/O/CP2KSinglePoint_7/node-meta.json new file mode 100644 index 0000000..e1e53dc --- /dev/null +++ b/nodes/locality/O/CP2KSinglePoint_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "2c201bcc-37d0-4a64-b1a9-bd65e7da4c1a"} \ No newline at end of file diff --git a/nodes/locality/O/CP2KSinglePoint_8/.gitignore b/nodes/locality/O/CP2KSinglePoint_8/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/O/CP2KSinglePoint_8/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/O/CP2KSinglePoint_8/node-meta.json b/nodes/locality/O/CP2KSinglePoint_8/node-meta.json new file mode 100644 index 0000000..39c5a24 --- /dev/null +++ b/nodes/locality/O/CP2KSinglePoint_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "483e248c-5376-471b-a4ef-4495ee374268"} \ No newline at end of file diff --git a/nodes/locality/O/CP2KSinglePoint_9/.gitignore b/nodes/locality/O/CP2KSinglePoint_9/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/O/CP2KSinglePoint_9/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/O/CP2KSinglePoint_9/node-meta.json b/nodes/locality/O/CP2KSinglePoint_9/node-meta.json new file mode 100644 index 0000000..54d2b6e --- /dev/null +++ b/nodes/locality/O/CP2KSinglePoint_9/node-meta.json @@ -0,0 +1 @@ +{"uuid": "0ea762ba-fc7e-40bd-b8a7-dd7c423e189d"} \ No newline at end of file diff --git a/nodes/locality/O/ConfigurationSelection_1/.gitignore b/nodes/locality/O/ConfigurationSelection_1/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/O/ConfigurationSelection_1/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/O/ConfigurationSelection_1/node-meta.json b/nodes/locality/O/ConfigurationSelection_1/node-meta.json new file mode 100644 index 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b/nodes/locality/O/ConfigurationSelection_3/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/O/ConfigurationSelection_3/node-meta.json b/nodes/locality/O/ConfigurationSelection_3/node-meta.json new file mode 100644 index 0000000..13f0d4e --- /dev/null +++ b/nodes/locality/O/ConfigurationSelection_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "be1d3c0e-2c46-4397-a58c-075b8062dbca"} \ No newline at end of file diff --git a/nodes/locality/O/ConfigurationSelection_4/.gitignore b/nodes/locality/O/ConfigurationSelection_4/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/O/ConfigurationSelection_4/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/O/ConfigurationSelection_4/node-meta.json b/nodes/locality/O/ConfigurationSelection_4/node-meta.json new file mode 100644 index 0000000..14db798 --- /dev/null +++ b/nodes/locality/O/ConfigurationSelection_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": 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a/nodes/locality/O/ConfigurationSelection_6/node-meta.json b/nodes/locality/O/ConfigurationSelection_6/node-meta.json new file mode 100644 index 0000000..3fd2ffd --- /dev/null +++ b/nodes/locality/O/ConfigurationSelection_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "754fba52-f34d-4e6a-adcf-1ead9d6f4075"} \ No newline at end of file diff --git a/nodes/locality/O/ConfigurationSelection_7/.gitignore b/nodes/locality/O/ConfigurationSelection_7/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/O/ConfigurationSelection_7/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/O/ConfigurationSelection_7/node-meta.json b/nodes/locality/O/ConfigurationSelection_7/node-meta.json new file mode 100644 index 0000000..7f23ca1 --- /dev/null +++ b/nodes/locality/O/ConfigurationSelection_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "b234752c-191a-4ab3-b0b5-f28fc0c9e641"} \ No newline at end of file diff --git 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No newline at end of file diff --git a/nodes/locality/O/locality_O_ASEMD_7_checker_list_0/node-meta.json b/nodes/locality/O/locality_O_ASEMD_7_checker_list_0/node-meta.json new file mode 100644 index 0000000..c72f1bc --- /dev/null +++ b/nodes/locality/O/locality_O_ASEMD_7_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "896fc029-8205-4418-984f-ac99ec93845e"} \ No newline at end of file diff --git a/nodes/locality/O/locality_O_ASEMD_7_constraint_list_0/node-meta.json b/nodes/locality/O/locality_O_ASEMD_7_constraint_list_0/node-meta.json new file mode 100644 index 0000000..2a4f6da --- /dev/null +++ b/nodes/locality/O/locality_O_ASEMD_7_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "752ab44e-fabc-4ec3-9a48-961d32fdf0fc"} \ No newline at end of file diff --git a/nodes/locality/O/locality_O_ASEMD_7_thermostat/node-meta.json b/nodes/locality/O/locality_O_ASEMD_7_thermostat/node-meta.json new file mode 100644 index 0000000..4d6e52c --- /dev/null +++ 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newline at end of file diff --git a/nodes/locality/O/locality_O_ASEMD_thermostat/node-meta.json b/nodes/locality/O/locality_O_ASEMD_thermostat/node-meta.json new file mode 100644 index 0000000..dc96379 --- /dev/null +++ b/nodes/locality/O/locality_O_ASEMD_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "c43e4dda-9bc3-412f-9d26-a588e2e8e941"} \ No newline at end of file diff --git a/nodes/locality/S/ASEMD/.gitignore b/nodes/locality/S/ASEMD/.gitignore new file mode 100644 index 0000000..1b0be38 --- /dev/null +++ b/nodes/locality/S/ASEMD/.gitignore @@ -0,0 +1,4 @@ +/model +/trajectory.h5 +/velocities_cache.json +/metrics_dict.csv diff --git a/nodes/locality/S/ASEMD/node-meta.json b/nodes/locality/S/ASEMD/node-meta.json new file mode 100644 index 0000000..4836fd3 --- /dev/null +++ b/nodes/locality/S/ASEMD/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f9683e48-b9a2-49dc-92c6-734445ee8292"} \ No newline at end of file diff --git a/nodes/locality/S/ASEMD/steps_before_stopping.json b/nodes/locality/S/ASEMD/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/S/ASEMD/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/S/ASEMD_1/.gitignore b/nodes/locality/S/ASEMD_1/.gitignore new file mode 100644 index 0000000..e0dd74f --- /dev/null +++ b/nodes/locality/S/ASEMD_1/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/metrics_dict.csv +/model +/velocities_cache.json diff --git a/nodes/locality/S/ASEMD_1/node-meta.json b/nodes/locality/S/ASEMD_1/node-meta.json new file mode 100644 index 0000000..0f2fa74 --- /dev/null +++ b/nodes/locality/S/ASEMD_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "42388af2-d138-4589-bbcf-cb47b09e4390"} \ No newline at end of file diff --git a/nodes/locality/S/ASEMD_1/steps_before_stopping.json b/nodes/locality/S/ASEMD_1/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/S/ASEMD_1/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/S/ASEMD_2/.gitignore b/nodes/locality/S/ASEMD_2/.gitignore new file mode 100644 index 0000000..9b29e77 --- /dev/null +++ b/nodes/locality/S/ASEMD_2/.gitignore @@ -0,0 +1,4 @@ +/metrics_dict.csv +/trajectory.h5 +/velocities_cache.json +/model diff --git a/nodes/locality/S/ASEMD_2/node-meta.json b/nodes/locality/S/ASEMD_2/node-meta.json new file mode 100644 index 0000000..e7db8ce --- /dev/null +++ b/nodes/locality/S/ASEMD_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "61da0bad-119f-45dd-b353-e25fe0b19f5f"} \ No newline at end of file diff --git a/nodes/locality/S/ASEMD_2/steps_before_stopping.json b/nodes/locality/S/ASEMD_2/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/S/ASEMD_2/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/S/ASEMD_3/.gitignore b/nodes/locality/S/ASEMD_3/.gitignore new file mode 100644 index 0000000..7d074fa --- /dev/null +++ b/nodes/locality/S/ASEMD_3/.gitignore @@ -0,0 +1,4 @@ +/velocities_cache.json +/model +/trajectory.h5 +/metrics_dict.csv diff --git a/nodes/locality/S/ASEMD_3/node-meta.json b/nodes/locality/S/ASEMD_3/node-meta.json new file mode 100644 index 0000000..25e211d --- /dev/null +++ b/nodes/locality/S/ASEMD_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "133499ee-9d97-47ca-b444-65cf998be56d"} \ No newline at end of file diff --git a/nodes/locality/S/ASEMD_3/steps_before_stopping.json b/nodes/locality/S/ASEMD_3/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/S/ASEMD_3/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/S/ASEMD_4/.gitignore b/nodes/locality/S/ASEMD_4/.gitignore new file mode 100644 index 0000000..1b6a2d9 --- /dev/null +++ b/nodes/locality/S/ASEMD_4/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/velocities_cache.json +/model +/metrics_dict.csv diff --git a/nodes/locality/S/ASEMD_4/node-meta.json b/nodes/locality/S/ASEMD_4/node-meta.json new file mode 100644 index 0000000..6de48fc --- /dev/null +++ b/nodes/locality/S/ASEMD_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d460fe10-8e19-4f14-bd05-481dc2af25d6"} \ No newline at end of file diff --git a/nodes/locality/S/ASEMD_4/steps_before_stopping.json b/nodes/locality/S/ASEMD_4/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/S/ASEMD_4/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/S/ASEMD_5/.gitignore b/nodes/locality/S/ASEMD_5/.gitignore new file mode 100644 index 0000000..7562e31 --- /dev/null +++ b/nodes/locality/S/ASEMD_5/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/model +/velocities_cache.json +/metrics_dict.csv diff --git a/nodes/locality/S/ASEMD_5/node-meta.json b/nodes/locality/S/ASEMD_5/node-meta.json new file mode 100644 index 0000000..b7e7712 --- /dev/null +++ b/nodes/locality/S/ASEMD_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "497bafcb-b4e1-4bfe-a2e8-fd54520f6160"} \ No newline at end of file diff --git a/nodes/locality/S/ASEMD_5/steps_before_stopping.json b/nodes/locality/S/ASEMD_5/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/S/ASEMD_5/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/S/ASEMD_6/.gitignore b/nodes/locality/S/ASEMD_6/.gitignore new file mode 100644 index 0000000..b2fad99 --- /dev/null +++ b/nodes/locality/S/ASEMD_6/.gitignore @@ -0,0 +1,4 @@ +/velocities_cache.json +/metrics_dict.csv +/trajectory.h5 +/model diff --git a/nodes/locality/S/ASEMD_6/node-meta.json b/nodes/locality/S/ASEMD_6/node-meta.json new file mode 100644 index 0000000..c32c4fe --- /dev/null +++ b/nodes/locality/S/ASEMD_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "2266a724-7801-4461-85f6-5f0c8355f015"} \ No newline at end of file diff --git a/nodes/locality/S/ASEMD_6/steps_before_stopping.json b/nodes/locality/S/ASEMD_6/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/S/ASEMD_6/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/S/ASEMD_7/.gitignore b/nodes/locality/S/ASEMD_7/.gitignore new file mode 100644 index 0000000..1b6a2d9 --- /dev/null +++ b/nodes/locality/S/ASEMD_7/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/velocities_cache.json +/model +/metrics_dict.csv diff --git a/nodes/locality/S/ASEMD_7/node-meta.json b/nodes/locality/S/ASEMD_7/node-meta.json new file mode 100644 index 0000000..97dfaf1 --- /dev/null +++ b/nodes/locality/S/ASEMD_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "c5cd4f97-0352-4253-be39-db2e36e7d68b"} \ No newline at end of file diff --git a/nodes/locality/S/ASEMD_7/steps_before_stopping.json b/nodes/locality/S/ASEMD_7/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/S/ASEMD_7/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/S/ASEMD_8/.gitignore b/nodes/locality/S/ASEMD_8/.gitignore new file mode 100644 index 0000000..9b29e77 --- /dev/null +++ b/nodes/locality/S/ASEMD_8/.gitignore @@ -0,0 +1,4 @@ +/metrics_dict.csv +/trajectory.h5 +/velocities_cache.json +/model diff --git a/nodes/locality/S/ASEMD_8/node-meta.json b/nodes/locality/S/ASEMD_8/node-meta.json new file mode 100644 index 0000000..40f6126 --- /dev/null +++ b/nodes/locality/S/ASEMD_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f905d159-af7b-4dd4-a298-43aa87f5d9bf"} \ No newline at end of file diff --git a/nodes/locality/S/ASEMD_8/steps_before_stopping.json b/nodes/locality/S/ASEMD_8/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/S/ASEMD_8/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/S/AnalyseSingleForceSensitivity/.gitignore b/nodes/locality/S/AnalyseSingleForceSensitivity/.gitignore new file mode 100644 index 0000000..e31d5d2 --- /dev/null +++ b/nodes/locality/S/AnalyseSingleForceSensitivity/.gitignore @@ -0,0 +1,2 @@ +/sensitivity.csv +/sensitivity.png diff --git a/nodes/locality/S/AnalyseSingleForceSensitivity/node-meta.json b/nodes/locality/S/AnalyseSingleForceSensitivity/node-meta.json new file mode 100644 index 0000000..108c2d4 --- /dev/null +++ b/nodes/locality/S/AnalyseSingleForceSensitivity/node-meta.json @@ -0,0 +1 @@ +{"uuid": "de1b1793-0aae-4d92-88c8-3b7ee993be12"} \ No newline at end of file diff --git a/nodes/locality/S/CP2KSinglePoint_1/.gitignore b/nodes/locality/S/CP2KSinglePoint_1/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/S/CP2KSinglePoint_1/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/S/CP2KSinglePoint_1/node-meta.json b/nodes/locality/S/CP2KSinglePoint_1/node-meta.json new file mode 100644 index 0000000..2fa8e61 --- /dev/null +++ b/nodes/locality/S/CP2KSinglePoint_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "a3f7d25d-8ffa-4d5a-a0d4-3948953255d9"} \ No newline at end of file diff --git a/nodes/locality/S/CP2KSinglePoint_2/.gitignore b/nodes/locality/S/CP2KSinglePoint_2/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/S/CP2KSinglePoint_2/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/S/CP2KSinglePoint_2/node-meta.json b/nodes/locality/S/CP2KSinglePoint_2/node-meta.json new file mode 100644 index 0000000..c53eed1 --- /dev/null +++ b/nodes/locality/S/CP2KSinglePoint_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "891f24b3-7658-4424-aaad-b27c140c2709"} \ No newline at end of file diff --git a/nodes/locality/S/CP2KSinglePoint_3/.gitignore b/nodes/locality/S/CP2KSinglePoint_3/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/S/CP2KSinglePoint_3/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/S/CP2KSinglePoint_3/node-meta.json b/nodes/locality/S/CP2KSinglePoint_3/node-meta.json new file mode 100644 index 0000000..e39a15c --- /dev/null +++ b/nodes/locality/S/CP2KSinglePoint_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "c3dceba1-0c92-4701-a83c-47edaf7243a3"} \ No newline at end of file diff --git a/nodes/locality/S/CP2KSinglePoint_4/.gitignore b/nodes/locality/S/CP2KSinglePoint_4/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/S/CP2KSinglePoint_4/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/S/CP2KSinglePoint_4/node-meta.json b/nodes/locality/S/CP2KSinglePoint_4/node-meta.json new file mode 100644 index 0000000..5d78f93 --- /dev/null +++ b/nodes/locality/S/CP2KSinglePoint_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "c0521469-914a-48f0-b3a1-1ed97dee9c2e"} \ No newline at end of file diff --git a/nodes/locality/S/CP2KSinglePoint_5/.gitignore b/nodes/locality/S/CP2KSinglePoint_5/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/S/CP2KSinglePoint_5/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/S/CP2KSinglePoint_5/node-meta.json b/nodes/locality/S/CP2KSinglePoint_5/node-meta.json new file mode 100644 index 0000000..c72d98b --- /dev/null +++ b/nodes/locality/S/CP2KSinglePoint_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e5773697-d290-4766-acfc-8d3b4227043d"} \ No newline at end of file diff --git a/nodes/locality/S/CP2KSinglePoint_6/.gitignore b/nodes/locality/S/CP2KSinglePoint_6/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/S/CP2KSinglePoint_6/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/S/CP2KSinglePoint_6/node-meta.json b/nodes/locality/S/CP2KSinglePoint_6/node-meta.json new file mode 100644 index 0000000..5f2554d --- /dev/null +++ b/nodes/locality/S/CP2KSinglePoint_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "dbe16cf8-0adf-4103-95b8-9a1f4d4f7454"} \ No newline at end of file diff --git a/nodes/locality/S/CP2KSinglePoint_7/.gitignore b/nodes/locality/S/CP2KSinglePoint_7/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/S/CP2KSinglePoint_7/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/S/CP2KSinglePoint_7/node-meta.json b/nodes/locality/S/CP2KSinglePoint_7/node-meta.json new file mode 100644 index 0000000..b8a6fa8 --- /dev/null +++ b/nodes/locality/S/CP2KSinglePoint_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "1446b08e-fe24-4e51-8915-60ec80013c7e"} \ No newline at end of file diff --git a/nodes/locality/S/CP2KSinglePoint_8/.gitignore b/nodes/locality/S/CP2KSinglePoint_8/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/S/CP2KSinglePoint_8/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/S/CP2KSinglePoint_8/node-meta.json b/nodes/locality/S/CP2KSinglePoint_8/node-meta.json new file mode 100644 index 0000000..25ed6e0 --- /dev/null +++ b/nodes/locality/S/CP2KSinglePoint_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "0a1ca890-97bd-4847-8c5e-829a01337fb1"} \ No newline at end of file diff --git a/nodes/locality/S/CP2KSinglePoint_9/.gitignore b/nodes/locality/S/CP2KSinglePoint_9/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/S/CP2KSinglePoint_9/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/S/CP2KSinglePoint_9/node-meta.json b/nodes/locality/S/CP2KSinglePoint_9/node-meta.json new file mode 100644 index 0000000..08288fb --- /dev/null +++ b/nodes/locality/S/CP2KSinglePoint_9/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d120d53e-fdda-420c-9c35-1a4c9631bacd"} \ No newline at end of file diff --git a/nodes/locality/S/ConfigurationSelection_1/.gitignore b/nodes/locality/S/ConfigurationSelection_1/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/S/ConfigurationSelection_1/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/S/ConfigurationSelection_1/node-meta.json b/nodes/locality/S/ConfigurationSelection_1/node-meta.json new file mode 100644 index 0000000..092d142 --- /dev/null +++ b/nodes/locality/S/ConfigurationSelection_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "224f5a1f-9aa0-4ec2-83c0-cedbfd4bebc1"} \ No newline at end of file diff --git a/nodes/locality/S/ConfigurationSelection_2/.gitignore b/nodes/locality/S/ConfigurationSelection_2/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/S/ConfigurationSelection_2/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/S/ConfigurationSelection_2/node-meta.json b/nodes/locality/S/ConfigurationSelection_2/node-meta.json new file mode 100644 index 0000000..2e90a1f --- /dev/null +++ b/nodes/locality/S/ConfigurationSelection_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "8a279c8d-7265-4f93-b7b6-b8acfa16a4cb"} \ No newline at end of file diff --git a/nodes/locality/S/ConfigurationSelection_3/.gitignore b/nodes/locality/S/ConfigurationSelection_3/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/S/ConfigurationSelection_3/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/S/ConfigurationSelection_3/node-meta.json b/nodes/locality/S/ConfigurationSelection_3/node-meta.json new file mode 100644 index 0000000..4274a2c --- /dev/null +++ b/nodes/locality/S/ConfigurationSelection_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "8450ad43-a62a-4fc9-991c-922fee516f60"} \ No newline at end of file diff --git a/nodes/locality/S/ConfigurationSelection_4/.gitignore b/nodes/locality/S/ConfigurationSelection_4/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/S/ConfigurationSelection_4/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/S/ConfigurationSelection_4/node-meta.json b/nodes/locality/S/ConfigurationSelection_4/node-meta.json new file mode 100644 index 0000000..27f90cc --- /dev/null +++ b/nodes/locality/S/ConfigurationSelection_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d1615816-4834-4f0f-84c0-2b8b21aada23"} \ No newline at end of file diff --git a/nodes/locality/S/ConfigurationSelection_5/.gitignore b/nodes/locality/S/ConfigurationSelection_5/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/S/ConfigurationSelection_5/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/S/ConfigurationSelection_5/node-meta.json b/nodes/locality/S/ConfigurationSelection_5/node-meta.json new file mode 100644 index 0000000..8a90927 --- /dev/null +++ b/nodes/locality/S/ConfigurationSelection_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d19b44f8-1e44-4857-bd24-d6c5b36865a4"} \ No newline at end of file diff --git a/nodes/locality/S/ConfigurationSelection_6/.gitignore b/nodes/locality/S/ConfigurationSelection_6/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/S/ConfigurationSelection_6/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/S/ConfigurationSelection_6/node-meta.json b/nodes/locality/S/ConfigurationSelection_6/node-meta.json new file mode 100644 index 0000000..cb62cd9 --- /dev/null +++ b/nodes/locality/S/ConfigurationSelection_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "004fcee4-4b59-4fa4-b6cd-ea1e866bb070"} \ No newline at end of file diff --git a/nodes/locality/S/ConfigurationSelection_7/.gitignore b/nodes/locality/S/ConfigurationSelection_7/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/S/ConfigurationSelection_7/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/S/ConfigurationSelection_7/node-meta.json b/nodes/locality/S/ConfigurationSelection_7/node-meta.json new file mode 100644 index 0000000..be8fd20 --- /dev/null +++ b/nodes/locality/S/ConfigurationSelection_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "4804c121-a084-4928-8425-1dbc6925ecd4"} \ No newline at end of file diff --git a/nodes/locality/S/ConfigurationSelection_8/.gitignore b/nodes/locality/S/ConfigurationSelection_8/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/S/ConfigurationSelection_8/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/S/ConfigurationSelection_8/node-meta.json b/nodes/locality/S/ConfigurationSelection_8/node-meta.json new file mode 100644 index 0000000..519a0ab --- /dev/null +++ b/nodes/locality/S/ConfigurationSelection_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "3fb45103-b2e7-46c9-800d-902bcccc8220"} \ No newline at end of file diff --git a/nodes/locality/S/ConfigurationSelection_9/.gitignore b/nodes/locality/S/ConfigurationSelection_9/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/locality/S/ConfigurationSelection_9/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/locality/S/ConfigurationSelection_9/node-meta.json b/nodes/locality/S/ConfigurationSelection_9/node-meta.json new file mode 100644 index 0000000..c706239 --- /dev/null +++ b/nodes/locality/S/ConfigurationSelection_9/node-meta.json @@ -0,0 +1 @@ +{"uuid": "af7d2bf4-22fa-4f82-b0b2-791f855c9286"} \ No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_1_checker_list_0/node-meta.json b/nodes/locality/S/locality_S_ASEMD_1_checker_list_0/node-meta.json new file mode 100644 index 0000000..38e888b --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_1_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": 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No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_4_checker_list_0/node-meta.json b/nodes/locality/S/locality_S_ASEMD_4_checker_list_0/node-meta.json new file mode 100644 index 0000000..edbfb46 --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_4_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "3c37203c-8d9e-4b69-99cd-f120c7631c84"} \ No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_4_constraint_list_0/node-meta.json b/nodes/locality/S/locality_S_ASEMD_4_constraint_list_0/node-meta.json new file mode 100644 index 0000000..c67c686 --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_4_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "0049d39f-4dc1-4125-b295-f9bfb5a50c0d"} \ No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_4_thermostat/node-meta.json b/nodes/locality/S/locality_S_ASEMD_4_thermostat/node-meta.json new file mode 100644 index 0000000..2d3d8a9 --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_4_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "4c238ade-11c7-463e-b566-b3ba8388dd92"} \ No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_5_checker_list_0/node-meta.json b/nodes/locality/S/locality_S_ASEMD_5_checker_list_0/node-meta.json new file mode 100644 index 0000000..608295e --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_5_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "777b4223-ec06-4bbb-a984-612a49ff42ca"} \ No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_5_constraint_list_0/node-meta.json b/nodes/locality/S/locality_S_ASEMD_5_constraint_list_0/node-meta.json new file mode 100644 index 0000000..6d32ef5 --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_5_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "3c6046c3-2aa7-4256-8a52-667fbeb66397"} \ No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_5_thermostat/node-meta.json b/nodes/locality/S/locality_S_ASEMD_5_thermostat/node-meta.json new file mode 100644 index 0000000..10682c8 --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_5_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "13ea0f99-b9b0-4e84-9b1e-6b74bcdd0246"} \ No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_6_checker_list_0/node-meta.json b/nodes/locality/S/locality_S_ASEMD_6_checker_list_0/node-meta.json new file mode 100644 index 0000000..484fc54 --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_6_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f4a2eb26-f9c5-4b3a-a06a-da7cb1f3e7e3"} \ No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_6_constraint_list_0/node-meta.json b/nodes/locality/S/locality_S_ASEMD_6_constraint_list_0/node-meta.json new file mode 100644 index 0000000..fa5bce6 --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_6_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f90537ff-3d45-42ff-8164-7ed0c2919083"} \ No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_6_thermostat/node-meta.json b/nodes/locality/S/locality_S_ASEMD_6_thermostat/node-meta.json new file mode 100644 index 0000000..9fec217 --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_6_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "5a604934-3921-4be7-a137-0aa11ee9a575"} \ No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_7_checker_list_0/node-meta.json b/nodes/locality/S/locality_S_ASEMD_7_checker_list_0/node-meta.json new file mode 100644 index 0000000..d417224 --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_7_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "5477326a-47e9-447c-8a7b-7f90d5b8447a"} \ No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_7_constraint_list_0/node-meta.json b/nodes/locality/S/locality_S_ASEMD_7_constraint_list_0/node-meta.json new file mode 100644 index 0000000..4a52b3c --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_7_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "06affbdd-385c-4a45-a4e1-88283b6925a9"} \ No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_7_thermostat/node-meta.json b/nodes/locality/S/locality_S_ASEMD_7_thermostat/node-meta.json new file mode 100644 index 0000000..d860d1d --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_7_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e43a4f07-b5cc-43dd-a772-c37c677fa788"} \ No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_8_checker_list_0/node-meta.json b/nodes/locality/S/locality_S_ASEMD_8_checker_list_0/node-meta.json new file mode 100644 index 0000000..0386759 --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_8_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "518ab55f-4658-4837-8aa2-941ef32219f4"} \ No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_8_constraint_list_0/node-meta.json b/nodes/locality/S/locality_S_ASEMD_8_constraint_list_0/node-meta.json new file mode 100644 index 0000000..2830019 --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_8_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "bc5b0d5e-3cfb-4182-a4da-3c4741c5d4f1"} \ No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_8_thermostat/node-meta.json b/nodes/locality/S/locality_S_ASEMD_8_thermostat/node-meta.json new file mode 100644 index 0000000..2cabf01 --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_8_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d78ba814-4164-4b1a-aad5-838fed8e4e5f"} \ No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_checker_list_0/node-meta.json b/nodes/locality/S/locality_S_ASEMD_checker_list_0/node-meta.json new file mode 100644 index 0000000..e136f8e --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "2866dd93-57d4-46d9-8f22-be65206b4a6b"} \ No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_constraint_list_0/node-meta.json b/nodes/locality/S/locality_S_ASEMD_constraint_list_0/node-meta.json new file mode 100644 index 0000000..42ec38e --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "670c46f5-ecfb-4c8d-8472-56cb3a61beb8"} \ No newline at end of file diff --git a/nodes/locality/S/locality_S_ASEMD_thermostat/node-meta.json b/nodes/locality/S/locality_S_ASEMD_thermostat/node-meta.json new file mode 100644 index 0000000..b70d898 --- /dev/null +++ b/nodes/locality/S/locality_S_ASEMD_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "08b165be-a0f8-41ee-a257-5cd1a543a29e"} \ No newline at end of file diff --git a/nohup.out b/nohup.out deleted file mode 100644 index 68c1c81..0000000 --- a/nohup.out +++ /dev/null @@ -1,18 +0,0 @@ -Stage 'isolated_mol_SmilesToConformers' didn't change, skipping -'GTH_POTENTIALS.dvc' didn't change, skipping -'BASIS_MOLOPT.dvc' didn't change, skipping -'dftd3.dat.dvc' didn't change, skipping -Running stage 'isolated_mol_CP2KSinglePoint_1': -> zntrack run ipsuite.nodes.CP2KSinglePoint --name isolated_mol_CP2KSinglePoint_1 -2023-08-03 22:25:40,301 (DEBUG): Welcome to IPS - the Interatomic Potential Suite! - 0%| | 0/200 [00:00