diff --git a/dvc.lock b/dvc.lock index f414604..cf8877e 100644 --- a/dvc.lock +++ b/dvc.lock @@ -19675,3 +19675,10811 @@ stages: hash: md5 md5: 29e18b885592e1fbb1ecc57cb4d1f76d size: 9822 + locality_N_ASEMD_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_N_ASEMD_checker_list_0 + --meta-only + params: + params.yaml: + locality_N_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_N_ASEMD.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_N_ASEMD_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_checker_list_0/node-meta.json + hash: md5 + md5: 027d3afec34a206635172b7570739940 + size: 48 + locality_N_ASEMD_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_N_ASEMD_constraint_list_0 + --meta-only + params: + params.yaml: + locality_N_ASEMD_constraint_list_0: + atom_id: 0 + atom_type: N + radius: 1 + zntrack.json: + locality_N_ASEMD.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_N_ASEMD_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_constraint_list_0/node-meta.json + hash: md5 + md5: 481f8bdd8450f5218c543e8f89600bb3 + size: 48 + locality_N_ASEMD_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_N_ASEMD_thermostat + --meta-only + params: + params.yaml: + locality_N_ASEMD_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_N_ASEMD.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_N_ASEMD_thermostat + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_thermostat/node-meta.json + hash: md5 + md5: 35e8f8d6bf48e194c5d86b03ec6da965 + size: 48 + locality_N_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_N_ASEMD + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/N/locality_N_ASEMD_checker_list_0/node-meta.json + hash: md5 + md5: 027d3afec34a206635172b7570739940 + size: 48 + - path: nodes/locality/N/locality_N_ASEMD_constraint_list_0/node-meta.json + hash: md5 + md5: 481f8bdd8450f5218c543e8f89600bb3 + size: 48 + - path: nodes/locality/N/locality_N_ASEMD_thermostat/node-meta.json + hash: md5 + md5: 35e8f8d6bf48e194c5d86b03ec6da965 + size: 48 + params: + params.yaml: + locality_N_ASEMD: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/N/ASEMD/metrics_dict.csv + hash: md5 + md5: 0cc5b341bfb8614d865749f2baa58f4a + size: 476 + - path: nodes/locality/N/ASEMD/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD/node-meta.json + hash: md5 + md5: 3ca6bd5d9e2e823ca6a5864d22d8c64d + size: 48 + - path: nodes/locality/N/ASEMD/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD/trajectory.h5 + hash: md5 + md5: d13326e732d91bd97f1c2a2d352036ab + size: 381656 + - path: nodes/locality/N/ASEMD/velocities_cache.json + hash: md5 + md5: 6aed0a4aeccf6410fba0f2b81a2f11c0 + size: 9822 + locality_N_CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_N_CP2KSinglePoint + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/N/ASEMD/metrics_dict.csv + hash: md5 + md5: 0cc5b341bfb8614d865749f2baa58f4a + size: 476 + - path: nodes/locality/N/ASEMD/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD/node-meta.json + hash: md5 + md5: 3ca6bd5d9e2e823ca6a5864d22d8c64d + size: 48 + - path: nodes/locality/N/ASEMD/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD/trajectory.h5 + hash: md5 + md5: d13326e732d91bd97f1c2a2d352036ab + size: 381656 + - path: nodes/locality/N/ASEMD/velocities_cache.json + hash: md5 + md5: 6aed0a4aeccf6410fba0f2b81a2f11c0 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/N/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 459989c65a8068c2995da8c6b8f37bce + size: 214448 + - path: nodes/locality/N/CP2KSinglePoint/cp2k + hash: md5 + md5: 0f890bfdc95ff0de9cebd770456f4235.dir + size: 12714447 + nfiles: 3 + - path: nodes/locality/N/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 5107331e871d0bda50de501fbc784467 + size: 48 + locality_N_ASEMD_1_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_N_ASEMD_1_checker_list_0 + --meta-only + params: + params.yaml: + locality_N_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_N_ASEMD_1.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_N_ASEMD_1_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_1_checker_list_0/node-meta.json + hash: md5 + md5: 185248b307726d387fbfaf07d7f7a31d + size: 48 + locality_N_ASEMD_1_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_N_ASEMD_1_constraint_list_0 + --meta-only + params: + params.yaml: + locality_N_ASEMD_1_constraint_list_0: + atom_id: 0 + atom_type: N + radius: 2 + zntrack.json: + locality_N_ASEMD_1.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_N_ASEMD_1_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_1_constraint_list_0/node-meta.json + hash: md5 + md5: 3271c6e35a8a13727e6bf32c1a874237 + size: 48 + locality_N_ASEMD_1_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_N_ASEMD_1_thermostat + --meta-only + params: + params.yaml: + locality_N_ASEMD_1_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_N_ASEMD_1.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_N_ASEMD_1_thermostat + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_1_thermostat/node-meta.json + hash: md5 + md5: 4fc7436c5cfd18a95222c5f2982ef273 + size: 48 + locality_N_ASEMD_1: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_N_ASEMD_1 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/N/locality_N_ASEMD_1_checker_list_0/node-meta.json + hash: md5 + md5: 185248b307726d387fbfaf07d7f7a31d + size: 48 + - path: nodes/locality/N/locality_N_ASEMD_1_constraint_list_0/node-meta.json + hash: md5 + md5: 3271c6e35a8a13727e6bf32c1a874237 + size: 48 + - path: nodes/locality/N/locality_N_ASEMD_1_thermostat/node-meta.json + hash: md5 + md5: 4fc7436c5cfd18a95222c5f2982ef273 + size: 48 + params: + params.yaml: + locality_N_ASEMD_1: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/N/ASEMD_1/metrics_dict.csv + hash: md5 + md5: e7874b1a4068b95e14c27373736f22b6 + size: 473 + - path: nodes/locality/N/ASEMD_1/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD_1/node-meta.json + hash: md5 + md5: cb17df265a01432d378e29adf9b8619f + size: 48 + - path: nodes/locality/N/ASEMD_1/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD_1/trajectory.h5 + hash: md5 + md5: 8b066b20ce0de919d7b5b0e2164cce28 + size: 381656 + - path: nodes/locality/N/ASEMD_1/velocities_cache.json + hash: md5 + md5: 90a639ef27fcc9165ab0ec10e05fa367 + size: 9822 + locality_N_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_N_CP2KSinglePoint_1 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/N/ASEMD_1/metrics_dict.csv + hash: md5 + md5: e7874b1a4068b95e14c27373736f22b6 + size: 473 + - path: nodes/locality/N/ASEMD_1/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD_1/node-meta.json + hash: md5 + md5: cb17df265a01432d378e29adf9b8619f + size: 48 + - path: nodes/locality/N/ASEMD_1/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD_1/trajectory.h5 + hash: md5 + md5: 8b066b20ce0de919d7b5b0e2164cce28 + size: 381656 + - path: nodes/locality/N/ASEMD_1/velocities_cache.json + hash: md5 + md5: 90a639ef27fcc9165ab0ec10e05fa367 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/N/CP2KSinglePoint_1/atoms.h5 + hash: md5 + md5: d60edbcfd07a47b24c46c2e3b74d0c3d + size: 214448 + - path: nodes/locality/N/CP2KSinglePoint_1/cp2k + hash: md5 + md5: 589823b70c1bdd3ffc491f515e71de34.dir + size: 12707381 + nfiles: 3 + - path: nodes/locality/N/CP2KSinglePoint_1/node-meta.json + hash: md5 + md5: 378656d123dbac2a72ab20f16ae1593e + size: 48 + locality_N_ASEMD_2_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_N_ASEMD_2_checker_list_0 + --meta-only + params: + params.yaml: + locality_N_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_N_ASEMD_2.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_N_ASEMD_2_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_2_checker_list_0/node-meta.json + hash: md5 + md5: 17bbc14fad7649d742dc948429c5f423 + size: 48 + locality_N_ASEMD_2_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_N_ASEMD_2_constraint_list_0 + --meta-only + params: + params.yaml: + locality_N_ASEMD_2_constraint_list_0: + atom_id: 0 + atom_type: N + radius: 3 + zntrack.json: + locality_N_ASEMD_2.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_N_ASEMD_2_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_2_constraint_list_0/node-meta.json + hash: md5 + md5: ecf4500c35e111d9d7f68a4b7b0e5872 + size: 48 + locality_N_ASEMD_2_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_N_ASEMD_2_thermostat + --meta-only + params: + params.yaml: + locality_N_ASEMD_2_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_N_ASEMD_2.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_N_ASEMD_2_thermostat + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_2_thermostat/node-meta.json + hash: md5 + md5: 151ef62f49116579133ec1a9930a34d4 + size: 48 + locality_N_ASEMD_2: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_N_ASEMD_2 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/N/locality_N_ASEMD_2_checker_list_0/node-meta.json + hash: md5 + md5: 17bbc14fad7649d742dc948429c5f423 + size: 48 + - path: nodes/locality/N/locality_N_ASEMD_2_constraint_list_0/node-meta.json + hash: md5 + md5: ecf4500c35e111d9d7f68a4b7b0e5872 + size: 48 + - path: nodes/locality/N/locality_N_ASEMD_2_thermostat/node-meta.json + hash: md5 + md5: 151ef62f49116579133ec1a9930a34d4 + size: 48 + params: + params.yaml: + locality_N_ASEMD_2: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/N/ASEMD_2/metrics_dict.csv + hash: md5 + md5: db63a7a6a8c94d57662c148086639cda + size: 474 + - path: nodes/locality/N/ASEMD_2/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD_2/node-meta.json + hash: md5 + md5: 803f72ede939ffef7f5ab8df0b6457e3 + size: 48 + - path: nodes/locality/N/ASEMD_2/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD_2/trajectory.h5 + hash: md5 + md5: 2cbd1f88077530f35b5453ed696a6c96 + size: 381656 + - path: nodes/locality/N/ASEMD_2/velocities_cache.json + hash: md5 + md5: 5f22d61e2204b90efe74240a8495e039 + size: 9822 + locality_N_CP2KSinglePoint_2: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_N_CP2KSinglePoint_2 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/N/ASEMD_2/metrics_dict.csv + hash: md5 + md5: db63a7a6a8c94d57662c148086639cda + size: 474 + - path: nodes/locality/N/ASEMD_2/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD_2/node-meta.json + hash: md5 + md5: 803f72ede939ffef7f5ab8df0b6457e3 + size: 48 + - path: nodes/locality/N/ASEMD_2/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD_2/trajectory.h5 + hash: md5 + md5: 2cbd1f88077530f35b5453ed696a6c96 + size: 381656 + - path: nodes/locality/N/ASEMD_2/velocities_cache.json + hash: md5 + md5: 5f22d61e2204b90efe74240a8495e039 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/N/CP2KSinglePoint_2/atoms.h5 + hash: md5 + md5: 4fa4c4927492f1339b0b271d00e1f5ba + size: 214448 + - path: nodes/locality/N/CP2KSinglePoint_2/cp2k + hash: md5 + md5: e3af88ecf1d446d83f8a7ef0ccc46ddf.dir + size: 12713879 + nfiles: 3 + - path: nodes/locality/N/CP2KSinglePoint_2/node-meta.json + hash: md5 + md5: 7642f1e6052b8a408114c7a146ba2faf + size: 48 + locality_N_ASEMD_3_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_N_ASEMD_3_checker_list_0 + --meta-only + params: + params.yaml: + locality_N_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_N_ASEMD_3.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_N_ASEMD_3_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_3_checker_list_0/node-meta.json + hash: md5 + md5: 1e2802799fb4e66a56032668657b79f1 + size: 48 + locality_N_ASEMD_3_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_N_ASEMD_3_constraint_list_0 + --meta-only + params: + params.yaml: + locality_N_ASEMD_3_constraint_list_0: + atom_id: 0 + atom_type: N + radius: 4 + zntrack.json: + locality_N_ASEMD_3.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_N_ASEMD_3_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_3_constraint_list_0/node-meta.json + hash: md5 + md5: 8c18d9639551e3879270132385827813 + size: 48 + locality_N_ASEMD_3_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_N_ASEMD_3_thermostat + --meta-only + params: + params.yaml: + locality_N_ASEMD_3_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_N_ASEMD_3.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_N_ASEMD_3_thermostat + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_3_thermostat/node-meta.json + hash: md5 + md5: c3095b0e54647d15b163e4efc5e50d10 + size: 48 + locality_N_ASEMD_3: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_N_ASEMD_3 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/N/locality_N_ASEMD_3_checker_list_0/node-meta.json + hash: md5 + md5: 1e2802799fb4e66a56032668657b79f1 + size: 48 + - path: nodes/locality/N/locality_N_ASEMD_3_constraint_list_0/node-meta.json + hash: md5 + md5: 8c18d9639551e3879270132385827813 + size: 48 + - path: nodes/locality/N/locality_N_ASEMD_3_thermostat/node-meta.json + hash: md5 + md5: c3095b0e54647d15b163e4efc5e50d10 + size: 48 + params: + params.yaml: + locality_N_ASEMD_3: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/N/ASEMD_3/metrics_dict.csv + hash: md5 + md5: aa429ccd5456156fa9344333710292d9 + size: 476 + - path: nodes/locality/N/ASEMD_3/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD_3/node-meta.json + hash: md5 + md5: 783c60ea1bc8446205aa68c642bd2980 + size: 48 + - path: nodes/locality/N/ASEMD_3/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD_3/trajectory.h5 + hash: md5 + md5: 1d1137cfe9bdd86a2a7f19659ee63d17 + size: 381656 + - path: nodes/locality/N/ASEMD_3/velocities_cache.json + hash: md5 + md5: 986a3fbeab8e05e4bb94c6e9fcddffe0 + size: 9822 + locality_N_CP2KSinglePoint_3: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_N_CP2KSinglePoint_3 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/N/ASEMD_3/metrics_dict.csv + hash: md5 + md5: aa429ccd5456156fa9344333710292d9 + size: 476 + - path: nodes/locality/N/ASEMD_3/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD_3/node-meta.json + hash: md5 + md5: 783c60ea1bc8446205aa68c642bd2980 + size: 48 + - path: nodes/locality/N/ASEMD_3/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD_3/trajectory.h5 + hash: md5 + md5: 1d1137cfe9bdd86a2a7f19659ee63d17 + size: 381656 + - path: nodes/locality/N/ASEMD_3/velocities_cache.json + hash: md5 + md5: 986a3fbeab8e05e4bb94c6e9fcddffe0 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/N/CP2KSinglePoint_3/atoms.h5 + hash: md5 + md5: 002748ed6e9a68da1e4b2fc37a59c744 + size: 214448 + - path: nodes/locality/N/CP2KSinglePoint_3/cp2k + hash: md5 + md5: e16edf9c82eccb0177a902321cddd87f.dir + size: 12711692 + nfiles: 3 + - path: nodes/locality/N/CP2KSinglePoint_3/node-meta.json + hash: md5 + md5: d13e607afcb7bcd316b89ba42eb9bee4 + size: 48 + locality_N_ASEMD_4_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_N_ASEMD_4_checker_list_0 + --meta-only + params: + params.yaml: + locality_N_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_N_ASEMD_4.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_N_ASEMD_4_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_4_checker_list_0/node-meta.json + hash: md5 + md5: 3184f74e06ae7b399d1a98d1627d203a + size: 48 + locality_N_ASEMD_4_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_N_ASEMD_4_constraint_list_0 + --meta-only + params: + params.yaml: + locality_N_ASEMD_4_constraint_list_0: + atom_id: 0 + atom_type: N + radius: 5 + zntrack.json: + locality_N_ASEMD_4.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_N_ASEMD_4_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_4_constraint_list_0/node-meta.json + hash: md5 + md5: 19c114e0974b8a1ad1d6ab902ea5c36f + size: 48 + locality_N_ASEMD_4_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_N_ASEMD_4_thermostat + --meta-only + params: + params.yaml: + locality_N_ASEMD_4_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_N_ASEMD_4.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_N_ASEMD_4_thermostat + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_4_thermostat/node-meta.json + hash: md5 + md5: e80de92f1b6996172b4782e551b64673 + size: 48 + locality_N_ASEMD_4: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_N_ASEMD_4 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/N/locality_N_ASEMD_4_checker_list_0/node-meta.json + hash: md5 + md5: 3184f74e06ae7b399d1a98d1627d203a + size: 48 + - path: nodes/locality/N/locality_N_ASEMD_4_constraint_list_0/node-meta.json + hash: md5 + md5: 19c114e0974b8a1ad1d6ab902ea5c36f + size: 48 + - path: nodes/locality/N/locality_N_ASEMD_4_thermostat/node-meta.json + hash: md5 + md5: e80de92f1b6996172b4782e551b64673 + size: 48 + params: + params.yaml: + locality_N_ASEMD_4: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/N/ASEMD_4/metrics_dict.csv + hash: md5 + md5: 5ea3bfd2559b612f0a69075f33fe1e5f + size: 471 + - path: nodes/locality/N/ASEMD_4/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD_4/node-meta.json + hash: md5 + md5: d85cee6007addff04b35fa9d4e37eb2c + size: 48 + - path: nodes/locality/N/ASEMD_4/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD_4/trajectory.h5 + hash: md5 + md5: 557670fe12000f6976b3c0a6ac4c07b9 + size: 381656 + - path: nodes/locality/N/ASEMD_4/velocities_cache.json + hash: md5 + md5: cbaf1eb50e7afcb4365d72baab86dd10 + size: 9822 + locality_N_CP2KSinglePoint_4: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_N_CP2KSinglePoint_4 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/N/ASEMD_4/metrics_dict.csv + hash: md5 + md5: 5ea3bfd2559b612f0a69075f33fe1e5f + size: 471 + - path: nodes/locality/N/ASEMD_4/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD_4/node-meta.json + hash: md5 + md5: d85cee6007addff04b35fa9d4e37eb2c + size: 48 + - path: nodes/locality/N/ASEMD_4/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD_4/trajectory.h5 + hash: md5 + md5: 557670fe12000f6976b3c0a6ac4c07b9 + size: 381656 + - path: nodes/locality/N/ASEMD_4/velocities_cache.json + hash: md5 + md5: cbaf1eb50e7afcb4365d72baab86dd10 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/N/CP2KSinglePoint_4/atoms.h5 + hash: md5 + md5: 0a96418b040a7f5d3a3d95670a33e668 + size: 214448 + - path: nodes/locality/N/CP2KSinglePoint_4/cp2k + hash: md5 + md5: 5f7b4095184bec986157512b4357bdbd.dir + size: 12704708 + nfiles: 3 + - path: nodes/locality/N/CP2KSinglePoint_4/node-meta.json + hash: md5 + md5: 00d9896aac24881fe2384c9a360fd2fd + size: 48 + locality_N_ASEMD_5_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_N_ASEMD_5_checker_list_0 + --meta-only + params: + params.yaml: + locality_N_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_N_ASEMD_5.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_N_ASEMD_5_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_5_checker_list_0/node-meta.json + hash: md5 + md5: fad89db77fb94e9ebdb29ccec6f57ddd + size: 48 + locality_N_ASEMD_5_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_N_ASEMD_5_constraint_list_0 + --meta-only + params: + params.yaml: + locality_N_ASEMD_5_constraint_list_0: + atom_id: 0 + atom_type: N + radius: 6 + zntrack.json: + locality_N_ASEMD_5.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_N_ASEMD_5_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_5_constraint_list_0/node-meta.json + hash: md5 + md5: 4aa3758341fefd23d71d8336c17a21e9 + size: 48 + locality_N_ASEMD_5_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_N_ASEMD_5_thermostat + --meta-only + params: + params.yaml: + locality_N_ASEMD_5_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_N_ASEMD_5.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_N_ASEMD_5_thermostat + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_5_thermostat/node-meta.json + hash: md5 + md5: 637679bccb594e00ceacd7df5c1bafc5 + size: 48 + locality_N_ASEMD_5: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_N_ASEMD_5 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/N/locality_N_ASEMD_5_checker_list_0/node-meta.json + hash: md5 + md5: fad89db77fb94e9ebdb29ccec6f57ddd + size: 48 + - path: nodes/locality/N/locality_N_ASEMD_5_constraint_list_0/node-meta.json + hash: md5 + md5: 4aa3758341fefd23d71d8336c17a21e9 + size: 48 + - path: nodes/locality/N/locality_N_ASEMD_5_thermostat/node-meta.json + hash: md5 + md5: 637679bccb594e00ceacd7df5c1bafc5 + size: 48 + params: + params.yaml: + locality_N_ASEMD_5: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/N/ASEMD_5/metrics_dict.csv + hash: md5 + md5: c7bc4777507790d7f08379a499e8ccbf + size: 471 + - path: nodes/locality/N/ASEMD_5/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD_5/node-meta.json + hash: md5 + md5: a30faea1f44270b889e1238f644f24b4 + size: 48 + - path: nodes/locality/N/ASEMD_5/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD_5/trajectory.h5 + hash: md5 + md5: efc83a3d3a079823eca7570d73ea60b0 + size: 381656 + - path: nodes/locality/N/ASEMD_5/velocities_cache.json + hash: md5 + md5: c4bb9386d120f30ca0ba0306e7680638 + size: 9822 + locality_N_CP2KSinglePoint_5: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_N_CP2KSinglePoint_5 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/N/ASEMD_5/metrics_dict.csv + hash: md5 + md5: c7bc4777507790d7f08379a499e8ccbf + size: 471 + - path: nodes/locality/N/ASEMD_5/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD_5/node-meta.json + hash: md5 + md5: a30faea1f44270b889e1238f644f24b4 + size: 48 + - path: nodes/locality/N/ASEMD_5/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD_5/trajectory.h5 + hash: md5 + md5: efc83a3d3a079823eca7570d73ea60b0 + size: 381656 + - path: nodes/locality/N/ASEMD_5/velocities_cache.json + hash: md5 + md5: c4bb9386d120f30ca0ba0306e7680638 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/N/CP2KSinglePoint_5/atoms.h5 + hash: md5 + md5: b12b2ba80bb5cbc6294a50e6269da156 + size: 214448 + - path: nodes/locality/N/CP2KSinglePoint_5/cp2k + hash: md5 + md5: 6da1b0f354f71ed70d11392e82411c46.dir + size: 12706834 + nfiles: 3 + - path: nodes/locality/N/CP2KSinglePoint_5/node-meta.json + hash: md5 + md5: fb5eacffb547149512ed6e57e4a9fa88 + size: 48 + locality_N_ASEMD_6_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_N_ASEMD_6_checker_list_0 + --meta-only + params: + params.yaml: + locality_N_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_N_ASEMD_6.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_N_ASEMD_6_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_6_checker_list_0/node-meta.json + hash: md5 + md5: f081855ce78e8de1b0499b9cc5258b42 + size: 48 + locality_N_ASEMD_6_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_N_ASEMD_6_constraint_list_0 + --meta-only + params: + params.yaml: + locality_N_ASEMD_6_constraint_list_0: + atom_id: 0 + atom_type: N + radius: 7 + zntrack.json: + locality_N_ASEMD_6.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_N_ASEMD_6_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_6_constraint_list_0/node-meta.json + hash: md5 + md5: 5e354344aecadeec681acb06dfbed2d4 + size: 48 + locality_N_ASEMD_6_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_N_ASEMD_6_thermostat + --meta-only + params: + params.yaml: + locality_N_ASEMD_6_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_N_ASEMD_6.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_N_ASEMD_6_thermostat + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_6_thermostat/node-meta.json + hash: md5 + md5: b576ef1d4fc1eca44f73fadc03dd6578 + size: 48 + locality_N_ASEMD_6: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_N_ASEMD_6 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/N/locality_N_ASEMD_6_checker_list_0/node-meta.json + hash: md5 + md5: f081855ce78e8de1b0499b9cc5258b42 + size: 48 + - path: nodes/locality/N/locality_N_ASEMD_6_constraint_list_0/node-meta.json + hash: md5 + md5: 5e354344aecadeec681acb06dfbed2d4 + size: 48 + - path: nodes/locality/N/locality_N_ASEMD_6_thermostat/node-meta.json + hash: md5 + md5: b576ef1d4fc1eca44f73fadc03dd6578 + size: 48 + params: + params.yaml: + locality_N_ASEMD_6: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/N/ASEMD_6/metrics_dict.csv + hash: md5 + md5: d257b6cc95e946013a95528e88bfb87d + size: 477 + - path: nodes/locality/N/ASEMD_6/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD_6/node-meta.json + hash: md5 + md5: 6e18cedee54c4995397d6864e234d7c4 + size: 48 + - path: nodes/locality/N/ASEMD_6/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD_6/trajectory.h5 + hash: md5 + md5: 708a6f5423038f88c01b08f140e4f148 + size: 381656 + - path: nodes/locality/N/ASEMD_6/velocities_cache.json + hash: md5 + md5: c3f6656abcc5589b0d47149d90fdf7e0 + size: 9822 + locality_N_CP2KSinglePoint_6: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_N_CP2KSinglePoint_6 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/N/ASEMD_6/metrics_dict.csv + hash: md5 + md5: d257b6cc95e946013a95528e88bfb87d + size: 477 + - path: nodes/locality/N/ASEMD_6/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD_6/node-meta.json + hash: md5 + md5: 6e18cedee54c4995397d6864e234d7c4 + size: 48 + - path: nodes/locality/N/ASEMD_6/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD_6/trajectory.h5 + hash: md5 + md5: 708a6f5423038f88c01b08f140e4f148 + size: 381656 + - path: nodes/locality/N/ASEMD_6/velocities_cache.json + hash: md5 + md5: c3f6656abcc5589b0d47149d90fdf7e0 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/N/CP2KSinglePoint_6/atoms.h5 + hash: md5 + md5: b626eb58af4156e73e3b0cab87584d0a + size: 214448 + - path: nodes/locality/N/CP2KSinglePoint_6/cp2k + hash: md5 + md5: 4bbdf0b253b0ffbb6df2e8e47c5a1477.dir + size: 12699682 + nfiles: 3 + - path: nodes/locality/N/CP2KSinglePoint_6/node-meta.json + hash: md5 + md5: a82d6dddbcbceea30e4f390dc56a01e5 + size: 48 + locality_N_ASEMD_7_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_N_ASEMD_7_checker_list_0 + --meta-only + params: + params.yaml: + locality_N_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_N_ASEMD_7.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_N_ASEMD_7_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_7_checker_list_0/node-meta.json + hash: md5 + md5: 76f7a8b4677eced4fb320c7f5b28b88a + size: 48 + locality_N_ASEMD_7_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_N_ASEMD_7_constraint_list_0 + --meta-only + params: + params.yaml: + locality_N_ASEMD_7_constraint_list_0: + atom_id: 0 + atom_type: N + radius: 8 + zntrack.json: + locality_N_ASEMD_7.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_N_ASEMD_7_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_7_constraint_list_0/node-meta.json + hash: md5 + md5: 5a1e07ae6160c6d427ec26424e308026 + size: 48 + locality_N_ASEMD_7_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_N_ASEMD_7_thermostat + --meta-only + params: + params.yaml: + locality_N_ASEMD_7_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_N_ASEMD_7.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_N_ASEMD_7_thermostat + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_7_thermostat/node-meta.json + hash: md5 + md5: 00d06890012671854b7232521f49af65 + size: 48 + locality_N_ASEMD_7: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_N_ASEMD_7 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/N/locality_N_ASEMD_7_checker_list_0/node-meta.json + hash: md5 + md5: 76f7a8b4677eced4fb320c7f5b28b88a + size: 48 + - path: nodes/locality/N/locality_N_ASEMD_7_constraint_list_0/node-meta.json + hash: md5 + md5: 5a1e07ae6160c6d427ec26424e308026 + size: 48 + - path: nodes/locality/N/locality_N_ASEMD_7_thermostat/node-meta.json + hash: md5 + md5: 00d06890012671854b7232521f49af65 + size: 48 + params: + params.yaml: + locality_N_ASEMD_7: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/N/ASEMD_7/metrics_dict.csv + hash: md5 + md5: 1e2917d6c21e64a344f5f9fedd031690 + size: 468 + - path: nodes/locality/N/ASEMD_7/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD_7/node-meta.json + hash: md5 + md5: e597838642dd19a5441b42cf33c6b2ed + size: 48 + - path: nodes/locality/N/ASEMD_7/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD_7/trajectory.h5 + hash: md5 + md5: f1855404ca8ee41e21b579b046de7694 + size: 381656 + - path: nodes/locality/N/ASEMD_7/velocities_cache.json + hash: md5 + md5: 5e59b6c087500de4f0135fcf5cc06bae + size: 9822 + locality_N_CP2KSinglePoint_7: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_N_CP2KSinglePoint_7 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/N/ASEMD_7/metrics_dict.csv + hash: md5 + md5: 1e2917d6c21e64a344f5f9fedd031690 + size: 468 + - path: nodes/locality/N/ASEMD_7/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD_7/node-meta.json + hash: md5 + md5: e597838642dd19a5441b42cf33c6b2ed + size: 48 + - path: nodes/locality/N/ASEMD_7/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD_7/trajectory.h5 + hash: md5 + md5: f1855404ca8ee41e21b579b046de7694 + size: 381656 + - path: nodes/locality/N/ASEMD_7/velocities_cache.json + hash: md5 + md5: 5e59b6c087500de4f0135fcf5cc06bae + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/N/CP2KSinglePoint_7/atoms.h5 + hash: md5 + md5: 6c9d75c54cb1d09a0787fa5169650c3c + size: 214448 + - path: nodes/locality/N/CP2KSinglePoint_7/cp2k + hash: md5 + md5: f22f1b7b648166323286734526e721ac.dir + size: 12705617 + nfiles: 3 + - path: nodes/locality/N/CP2KSinglePoint_7/node-meta.json + hash: md5 + md5: 69e28a07f95f9eb5769487d7bfa2d351 + size: 48 + locality_N_ASEMD_8_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_N_ASEMD_8_checker_list_0 + --meta-only + params: + params.yaml: + locality_N_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_N_ASEMD_8.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_N_ASEMD_8_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_8_checker_list_0/node-meta.json + hash: md5 + md5: 7d3e0857b84205e4d9ddc40042a7533a + size: 48 + locality_N_ASEMD_8_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_N_ASEMD_8_constraint_list_0 + --meta-only + params: + params.yaml: + locality_N_ASEMD_8_constraint_list_0: + atom_id: 0 + atom_type: N + radius: 9 + zntrack.json: + locality_N_ASEMD_8.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_N_ASEMD_8_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_8_constraint_list_0/node-meta.json + hash: md5 + md5: e7301c62101b71ba6ae9d79f652705a7 + size: 48 + locality_N_ASEMD_8_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_N_ASEMD_8_thermostat + --meta-only + params: + params.yaml: + locality_N_ASEMD_8_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_N_ASEMD_8.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_N_ASEMD_8_thermostat + remote: + rev: + outs: + - path: nodes/locality/N/locality_N_ASEMD_8_thermostat/node-meta.json + hash: md5 + md5: 1d7d1a542ebad1ed92ac6430edfb2f69 + size: 48 + locality_N_ASEMD_8: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_N_ASEMD_8 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/N/locality_N_ASEMD_8_checker_list_0/node-meta.json + hash: md5 + md5: 7d3e0857b84205e4d9ddc40042a7533a + size: 48 + - path: nodes/locality/N/locality_N_ASEMD_8_constraint_list_0/node-meta.json + hash: md5 + md5: e7301c62101b71ba6ae9d79f652705a7 + size: 48 + - path: nodes/locality/N/locality_N_ASEMD_8_thermostat/node-meta.json + hash: md5 + md5: 1d7d1a542ebad1ed92ac6430edfb2f69 + size: 48 + params: + params.yaml: + locality_N_ASEMD_8: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/N/ASEMD_8/metrics_dict.csv + hash: md5 + md5: 1e218aa28a847c860b80c2a735f24e28 + size: 469 + - path: nodes/locality/N/ASEMD_8/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD_8/node-meta.json + hash: md5 + md5: fd64dda596e14d08e9365fb27714af0f + size: 48 + - path: nodes/locality/N/ASEMD_8/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD_8/trajectory.h5 + hash: md5 + md5: 42961ebf864028e44da78dae81208b9e + size: 381656 + - path: nodes/locality/N/ASEMD_8/velocities_cache.json + hash: md5 + md5: 8838010908a010f7e2118f1e2edfc242 + size: 9822 + locality_N_CP2KSinglePoint_8: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_N_CP2KSinglePoint_8 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/N/ASEMD_8/metrics_dict.csv + hash: md5 + md5: 1e218aa28a847c860b80c2a735f24e28 + size: 469 + - path: nodes/locality/N/ASEMD_8/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD_8/node-meta.json + hash: md5 + md5: fd64dda596e14d08e9365fb27714af0f + size: 48 + - path: nodes/locality/N/ASEMD_8/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD_8/trajectory.h5 + hash: md5 + md5: 42961ebf864028e44da78dae81208b9e + size: 381656 + - path: nodes/locality/N/ASEMD_8/velocities_cache.json + hash: md5 + md5: 8838010908a010f7e2118f1e2edfc242 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/N/CP2KSinglePoint_8/atoms.h5 + hash: md5 + md5: a783f59a872bc8b4aa305862baa0302b + size: 214448 + - path: nodes/locality/N/CP2KSinglePoint_8/cp2k + hash: md5 + md5: 28669bf063d29fa54d4bbddf134eb163.dir + size: 12696929 + nfiles: 3 + - path: nodes/locality/N/CP2KSinglePoint_8/node-meta.json + hash: md5 + md5: 40f28deacd691eb6272d3e4b2a03fdf3 + size: 48 + locality_N_AnalyseSingleForceSensitivity: + cmd: zntrack run 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64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD_1/node-meta.json + hash: md5 + md5: cb17df265a01432d378e29adf9b8619f + size: 48 + - path: nodes/locality/N/ASEMD_1/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/N/ASEMD_1/trajectory.h5 + hash: md5 + md5: 8b066b20ce0de919d7b5b0e2164cce28 + size: 381656 + - path: nodes/locality/N/ASEMD_1/velocities_cache.json + hash: md5 + md5: 90a639ef27fcc9165ab0ec10e05fa367 + size: 9822 + - path: nodes/locality/N/ASEMD_2/metrics_dict.csv + hash: md5 + md5: db63a7a6a8c94d57662c148086639cda + size: 474 + - path: nodes/locality/N/ASEMD_2/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/N/ASEMD_2/node-meta.json + hash: md5 + md5: 803f72ede939ffef7f5ab8df0b6457e3 + size: 48 + - path: nodes/locality/N/ASEMD_2/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + 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locality_N_AnalyseSingleForceSensitivity: + alpha: 0.05 + outs: + - path: nodes/locality/N/AnalyseSingleForceSensitivity/node-meta.json + hash: md5 + md5: 95ed1efeef06d484adee26e7c8a2d0bc + size: 48 + - path: nodes/locality/N/AnalyseSingleForceSensitivity/sensitivity.csv + hash: md5 + md5: 2ced41891e0b9249e634f1cc77c6dd4f + size: 412 + - path: nodes/locality/N/AnalyseSingleForceSensitivity/sensitivity.png + hash: md5 + md5: 5e701ff9437799d0931b30811e5498c6 + size: 22610 + 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: 691ff3a617b6869552953e23499f0e1e + 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: 1 + 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: 99151573d2d344f36950afa208b8aba3 + 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: cd1b1e2037db55415ab78339862390dc + size: 48 + locality_C_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/C/locality_C_ASEMD_checker_list_0/node-meta.json + hash: md5 + md5: 691ff3a617b6869552953e23499f0e1e + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_constraint_list_0/node-meta.json + hash: md5 + md5: 99151573d2d344f36950afa208b8aba3 + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_thermostat/node-meta.json + hash: md5 + md5: cd1b1e2037db55415ab78339862390dc + size: 48 + params: + params.yaml: + locality_C_ASEMD: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/C/ASEMD/metrics_dict.csv + hash: md5 + md5: fdb8c4377b7b2fd5557cb3043a1ab3a1 + size: 470 + - 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: 7ea51402f4fea8ffb8fd34f02d8008ef + 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: 227af718142398bfb12dc8b60b3c2ca0 + size: 381656 + - path: nodes/locality/C/ASEMD/velocities_cache.json + hash: md5 + md5: 2773bc9356b9436298ccc511ecd72011 + size: 9822 + 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: 7a1ad3dddfe66a1f28654d77e62450c6 + 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: 2 + 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: 79de97479b78c675d7046e34e9864ea7 + 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: 86bb90d0772c18cb3ce42913dacd541a + size: 48 + locality_C_ASEMD_1: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_1 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/C/locality_C_ASEMD_1_checker_list_0/node-meta.json + hash: md5 + md5: 7a1ad3dddfe66a1f28654d77e62450c6 + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_1_constraint_list_0/node-meta.json + hash: md5 + md5: 79de97479b78c675d7046e34e9864ea7 + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_1_thermostat/node-meta.json + hash: md5 + md5: 86bb90d0772c18cb3ce42913dacd541a + size: 48 + params: + params.yaml: + locality_C_ASEMD_1: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/C/ASEMD_1/metrics_dict.csv + hash: md5 + md5: 405cb29958dbed3cd781e331325c14fa + size: 469 + - 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: 87ffbc8a62d23cd35362e95d1b475a12 + 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: a6e621a54970406f8fd02793a04e5fd7 + size: 381656 + - path: nodes/locality/C/ASEMD_1/velocities_cache.json + hash: md5 + md5: 74078fb60a9997c578bd53872bb667bf + size: 9822 + 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: 92b23cf5b2e225f51c8c92339680ef3d + 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: 3 + 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: acd4849b4d1482d63367d8c6f875db37 + 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: ac19e264e0667f4c69ae635c58b7cab1 + size: 48 + locality_C_ASEMD_2: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_2 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/C/locality_C_ASEMD_2_checker_list_0/node-meta.json + hash: md5 + md5: 92b23cf5b2e225f51c8c92339680ef3d + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_2_constraint_list_0/node-meta.json + hash: md5 + md5: acd4849b4d1482d63367d8c6f875db37 + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_2_thermostat/node-meta.json + hash: md5 + md5: ac19e264e0667f4c69ae635c58b7cab1 + size: 48 + params: + params.yaml: + locality_C_ASEMD_2: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/C/ASEMD_2/metrics_dict.csv + hash: md5 + md5: d8e3605b1b548952617108643fbb5627 + size: 475 + - 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: 62dc845a00e0fd850c3213edad066194 + 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: c43adad11a8a657de60a8f7c8ab95743 + size: 381656 + - path: nodes/locality/C/ASEMD_2/velocities_cache.json + hash: md5 + md5: 8dca75942229dfbaa041fe2d289f434d + size: 9822 + 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: f8fbdba9bdc333838dfda2053aa041d4 + 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: 4 + 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: fecb8f742c55b3410b8b65293cbfc78e + 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: df1bfbab9d5946383ed235c8783746d0 + size: 48 + locality_C_ASEMD_3: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_3 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/C/locality_C_ASEMD_3_checker_list_0/node-meta.json + hash: md5 + md5: f8fbdba9bdc333838dfda2053aa041d4 + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_3_constraint_list_0/node-meta.json + hash: md5 + md5: fecb8f742c55b3410b8b65293cbfc78e + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_3_thermostat/node-meta.json + hash: md5 + md5: df1bfbab9d5946383ed235c8783746d0 + size: 48 + params: + params.yaml: + locality_C_ASEMD_3: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/C/ASEMD_3/metrics_dict.csv + hash: md5 + md5: e4a637eee94c5b4bc36ca7f35deb404d + size: 478 + - 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: 1c16d619cf19d284b89ee9d7b67d45a3 + 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: 349b90b71980cb00f3229eca07b2b0b7 + size: 381656 + - path: nodes/locality/C/ASEMD_3/velocities_cache.json + hash: md5 + md5: 980ae2d5b5dc3c5147d4ad30376442dd + size: 9822 + 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: 30acdff73029bb8fc0847e878c79145c + 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: 5 + 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: b15e44bee5467ce7eb1c11da173b5bf6 + 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: 98ed0a1b429c587fc509f6b70f02b11b + size: 48 + locality_C_ASEMD_4: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_4 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/C/locality_C_ASEMD_4_checker_list_0/node-meta.json + hash: md5 + md5: 30acdff73029bb8fc0847e878c79145c + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_4_constraint_list_0/node-meta.json + hash: md5 + md5: b15e44bee5467ce7eb1c11da173b5bf6 + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_4_thermostat/node-meta.json + hash: md5 + md5: 98ed0a1b429c587fc509f6b70f02b11b + size: 48 + params: + params.yaml: + locality_C_ASEMD_4: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/C/ASEMD_4/metrics_dict.csv + hash: md5 + md5: 29650bc1a634bfc4ef3353bde43519d6 + size: 472 + - 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: 2107b0e068c04d97b31b0cd0c6b4217f + 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: ea84331dc14c5fd57efa53aa202e8899 + size: 381656 + - path: nodes/locality/C/ASEMD_4/velocities_cache.json + hash: md5 + md5: df16923ec318e8d0e80493b646c7b30c + size: 9822 + 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: 65083a93407dc5cc24bc8ad8aa07efa9 + 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: 6 + 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: 42cdd224bc1b32a898013a0c6f9f98ec + 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: c55cc3755a634a3a24f2dab67425c67c + size: 48 + locality_C_ASEMD_5: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_5 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/C/locality_C_ASEMD_5_checker_list_0/node-meta.json + hash: md5 + md5: 65083a93407dc5cc24bc8ad8aa07efa9 + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_5_constraint_list_0/node-meta.json + hash: md5 + md5: 42cdd224bc1b32a898013a0c6f9f98ec + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_5_thermostat/node-meta.json + hash: md5 + md5: c55cc3755a634a3a24f2dab67425c67c + size: 48 + params: + params.yaml: + locality_C_ASEMD_5: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/C/ASEMD_5/metrics_dict.csv + hash: md5 + md5: e68f295a6aa1e3c11c03153df7ce4dc0 + size: 474 + - 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: ca39cd1b53c88d6491ef1513ea627e48 + 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: d4a0ecef155fca3429252d1dc63a76a3 + size: 381656 + - path: nodes/locality/C/ASEMD_5/velocities_cache.json + hash: md5 + md5: 6a56e0c9b710563af1418c0ec41c2c4d + size: 9822 + 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: 37130956f4ded3916346c57971b29bc4 + 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: 7 + 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: 39cf71d2eb8e57e5e1b24ab4a0478eaa + 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: 901d3cfca1c11a92e5a7f7bd11ac262a + size: 48 + locality_C_ASEMD_6: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_6 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/C/locality_C_ASEMD_6_checker_list_0/node-meta.json + hash: md5 + md5: 37130956f4ded3916346c57971b29bc4 + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_6_constraint_list_0/node-meta.json + hash: md5 + md5: 39cf71d2eb8e57e5e1b24ab4a0478eaa + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_6_thermostat/node-meta.json + hash: md5 + md5: 901d3cfca1c11a92e5a7f7bd11ac262a + size: 48 + params: + params.yaml: + locality_C_ASEMD_6: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/C/ASEMD_6/metrics_dict.csv + hash: md5 + md5: fbb5a12e5d9a1b55d6e45e11a156fc90 + size: 476 + - 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: 1cf17d6cf20406250a7540e6a989d40c + 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: 13084ed0b9c83be6ad04a27bbb1ee788 + size: 381656 + - path: nodes/locality/C/ASEMD_6/velocities_cache.json + hash: md5 + md5: 69d4ba6e35f2c40e681c4bc746ad963e + size: 9822 + 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: 99017cf065482130a3d045d738c9564d + 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: 8 + 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: efd891b005a1cbe19da4404a5b2d6c38 + 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: 979e862275d6a0217345e5dcb4e05000 + size: 48 + locality_C_ASEMD_7: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_7 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/C/locality_C_ASEMD_7_checker_list_0/node-meta.json + hash: md5 + md5: 99017cf065482130a3d045d738c9564d + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_7_constraint_list_0/node-meta.json + hash: md5 + md5: efd891b005a1cbe19da4404a5b2d6c38 + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_7_thermostat/node-meta.json + hash: md5 + md5: 979e862275d6a0217345e5dcb4e05000 + size: 48 + params: + params.yaml: + locality_C_ASEMD_7: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/C/ASEMD_7/metrics_dict.csv + hash: md5 + md5: d21b16fb780fdd05ca5e153bde8203e9 + size: 472 + - 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: 5e5100bb5a3380fc481906f17ddfb391 + 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: ed3c7d411745095f794c38ee25393493 + size: 381656 + - path: nodes/locality/C/ASEMD_7/velocities_cache.json + hash: md5 + md5: a5cad1f49dec7311039a4b3e9a048684 + size: 9822 + 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: 908dc7ef25e09b89574a3795e41695bb + 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: 4fefe03ad60d2e2818f25c2c372314f2 + 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: 4e7405b19125a66fb777d3eb4d660e9e + size: 48 + locality_C_ASEMD_8: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD_8 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/C/locality_C_ASEMD_8_checker_list_0/node-meta.json + hash: md5 + md5: 908dc7ef25e09b89574a3795e41695bb + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_8_constraint_list_0/node-meta.json + hash: md5 + md5: 4fefe03ad60d2e2818f25c2c372314f2 + size: 48 + - path: nodes/locality/C/locality_C_ASEMD_8_thermostat/node-meta.json + hash: md5 + md5: 4e7405b19125a66fb777d3eb4d660e9e + size: 48 + params: + params.yaml: + locality_C_ASEMD_8: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/C/ASEMD_8/metrics_dict.csv + hash: md5 + md5: c0215be5b7c8f2c08dde6ff0918dc04e + size: 467 + - 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: 9990df806067c39f8d5da3c1335ec278 + 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: 0f26ba6635730ca3bece7071d4c049c1 + size: 381656 + - path: nodes/locality/C/ASEMD_8/velocities_cache.json + hash: md5 + md5: 6651b784a742502d6263caa74a7678e7 + size: 9822 + locality_C_CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/C/ASEMD/metrics_dict.csv + hash: md5 + md5: fdb8c4377b7b2fd5557cb3043a1ab3a1 + size: 470 + - 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: 7ea51402f4fea8ffb8fd34f02d8008ef + 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: 227af718142398bfb12dc8b60b3c2ca0 + size: 381656 + - path: nodes/locality/C/ASEMD/velocities_cache.json + hash: md5 + md5: 2773bc9356b9436298ccc511ecd72011 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/C/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: 0a1c79a1e8a3b6329a96549a2f4d074c + size: 214448 + - path: nodes/locality/C/CP2KSinglePoint/cp2k + hash: md5 + md5: 40ebcf3584583bb209becb43ba332d7d.dir + size: 12722804 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 0758ea921e6edc6fc760a70c22b115a2 + size: 48 + locality_C_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_1 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/C/ASEMD_1/metrics_dict.csv + hash: md5 + md5: 405cb29958dbed3cd781e331325c14fa + size: 469 + - 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: 87ffbc8a62d23cd35362e95d1b475a12 + 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: a6e621a54970406f8fd02793a04e5fd7 + size: 381656 + - path: nodes/locality/C/ASEMD_1/velocities_cache.json + hash: md5 + md5: 74078fb60a9997c578bd53872bb667bf + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/C/CP2KSinglePoint_1/atoms.h5 + hash: md5 + md5: 823d5effeb31de2e1463f55cd0334f33 + size: 214448 + - path: nodes/locality/C/CP2KSinglePoint_1/cp2k + hash: md5 + md5: 1d74afd8bebd955f79ee68108c723939.dir + size: 12712827 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint_1/node-meta.json + hash: md5 + md5: 756ce048954361de8936152b822dd67c + size: 48 + locality_C_CP2KSinglePoint_2: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_2 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/C/ASEMD_2/metrics_dict.csv + hash: md5 + md5: d8e3605b1b548952617108643fbb5627 + size: 475 + - 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: 62dc845a00e0fd850c3213edad066194 + 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: c43adad11a8a657de60a8f7c8ab95743 + size: 381656 + - path: nodes/locality/C/ASEMD_2/velocities_cache.json + hash: md5 + md5: 8dca75942229dfbaa041fe2d289f434d + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/C/CP2KSinglePoint_2/atoms.h5 + hash: md5 + md5: 075779db1133dc83ade7636a643b8eeb + size: 214448 + - path: nodes/locality/C/CP2KSinglePoint_2/cp2k + hash: md5 + md5: 258bc9f3f2599737a00a91235b35b278.dir + size: 12705836 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint_2/node-meta.json + hash: md5 + md5: 9c7763ec6d1ff8428c6b7d6d78bda619 + size: 48 + locality_C_CP2KSinglePoint_3: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_3 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/C/ASEMD_3/metrics_dict.csv + hash: md5 + md5: e4a637eee94c5b4bc36ca7f35deb404d + size: 478 + - 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: 1c16d619cf19d284b89ee9d7b67d45a3 + 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: 349b90b71980cb00f3229eca07b2b0b7 + size: 381656 + - path: nodes/locality/C/ASEMD_3/velocities_cache.json + hash: md5 + md5: 980ae2d5b5dc3c5147d4ad30376442dd + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/C/CP2KSinglePoint_3/atoms.h5 + hash: md5 + md5: 0ee67ea153081dd035be4d9d78be86e7 + size: 214448 + - path: nodes/locality/C/CP2KSinglePoint_3/cp2k + hash: md5 + md5: 442ebe011a6824047c1e5d1bf47a1f9c.dir + size: 12703088 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint_3/node-meta.json + hash: md5 + md5: a462f62988d04b1d197fd84d4a551151 + size: 48 + locality_C_CP2KSinglePoint_4: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_4 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/C/ASEMD_4/metrics_dict.csv + hash: md5 + md5: 29650bc1a634bfc4ef3353bde43519d6 + size: 472 + - 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: 2107b0e068c04d97b31b0cd0c6b4217f + 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: ea84331dc14c5fd57efa53aa202e8899 + size: 381656 + - path: nodes/locality/C/ASEMD_4/velocities_cache.json + hash: md5 + md5: df16923ec318e8d0e80493b646c7b30c + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/C/CP2KSinglePoint_4/atoms.h5 + hash: md5 + md5: 0946780c7b947598e02fde843f434e74 + size: 214448 + - path: nodes/locality/C/CP2KSinglePoint_4/cp2k + hash: md5 + md5: 26ac8d3dfd788a6b21b947dd23e2cad4.dir + size: 12704221 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint_4/node-meta.json + hash: md5 + md5: 30e86e33de764a5c96e12a41e0821ddc + size: 48 + locality_C_CP2KSinglePoint_5: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_5 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/C/ASEMD_5/metrics_dict.csv + hash: md5 + md5: e68f295a6aa1e3c11c03153df7ce4dc0 + size: 474 + - 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: ca39cd1b53c88d6491ef1513ea627e48 + 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: d4a0ecef155fca3429252d1dc63a76a3 + size: 381656 + - path: nodes/locality/C/ASEMD_5/velocities_cache.json + hash: md5 + md5: 6a56e0c9b710563af1418c0ec41c2c4d + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/C/CP2KSinglePoint_5/atoms.h5 + hash: md5 + md5: 694868b9a4d8f9950c050d454df70f91 + size: 214448 + - path: nodes/locality/C/CP2KSinglePoint_5/cp2k + hash: md5 + md5: b275022b40855527a739d79ab4d78501.dir + size: 12711123 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint_5/node-meta.json + hash: md5 + md5: cc1116edb3dbc8cc6a5652a3864a8a6e + size: 48 + locality_C_CP2KSinglePoint_6: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_6 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/C/ASEMD_6/metrics_dict.csv + hash: md5 + md5: fbb5a12e5d9a1b55d6e45e11a156fc90 + size: 476 + - 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: 1cf17d6cf20406250a7540e6a989d40c + 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: 13084ed0b9c83be6ad04a27bbb1ee788 + size: 381656 + - path: nodes/locality/C/ASEMD_6/velocities_cache.json + hash: md5 + md5: 69d4ba6e35f2c40e681c4bc746ad963e + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/C/CP2KSinglePoint_6/atoms.h5 + hash: md5 + md5: 3663f9833ab4df967cb1e114fda526e4 + size: 214448 + - path: nodes/locality/C/CP2KSinglePoint_6/cp2k + hash: md5 + md5: 7d92154ce51634fce56f7b79f103928b.dir + size: 12701223 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint_6/node-meta.json + hash: md5 + md5: 26d8a8af0bc3aba6406ff6b921ac2b6e + size: 48 + locality_C_CP2KSinglePoint_7: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_7 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/C/ASEMD_7/metrics_dict.csv + hash: md5 + md5: d21b16fb780fdd05ca5e153bde8203e9 + size: 472 + - 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: 5e5100bb5a3380fc481906f17ddfb391 + 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: ed3c7d411745095f794c38ee25393493 + size: 381656 + - path: nodes/locality/C/ASEMD_7/velocities_cache.json + hash: md5 + md5: a5cad1f49dec7311039a4b3e9a048684 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/C/CP2KSinglePoint_7/atoms.h5 + hash: md5 + md5: 3c3c9832918ff6990ec65c9469e1767b + size: 214448 + - path: nodes/locality/C/CP2KSinglePoint_7/cp2k + hash: md5 + md5: 24e5044ac5110cbffecc751a708d15f3.dir + size: 12702113 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint_7/node-meta.json + hash: md5 + md5: 52df614cd8f7cae6f0a74b9e3c3c25a5 + size: 48 + locality_C_CP2KSinglePoint_8: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_8 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/C/ASEMD_8/metrics_dict.csv + hash: md5 + md5: c0215be5b7c8f2c08dde6ff0918dc04e + size: 467 + - 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: 9990df806067c39f8d5da3c1335ec278 + 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: 0f26ba6635730ca3bece7071d4c049c1 + size: 381656 + - path: nodes/locality/C/ASEMD_8/velocities_cache.json + hash: md5 + md5: 6651b784a742502d6263caa74a7678e7 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/C/CP2KSinglePoint_8/atoms.h5 + hash: md5 + md5: 3755c4f363478508d28f65af072fde97 + size: 214448 + - path: nodes/locality/C/CP2KSinglePoint_8/cp2k + hash: md5 + md5: bc9dc370c281e661b5c3827870b680b7.dir + size: 12698063 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint_8/node-meta.json + hash: md5 + md5: 11f5d048652b8e7f15a8e00e3c284ced + size: 48 + locality_C_AnalyseSingleForceSensitivity: + cmd: zntrack run ipsuite.nodes.AnalyseSingleForceSensitivity --name locality_C_AnalyseSingleForceSensitivity + deps: + - path: nodes/locality/C/ASEMD/metrics_dict.csv + hash: md5 + md5: fdb8c4377b7b2fd5557cb3043a1ab3a1 + size: 470 + - 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: 7ea51402f4fea8ffb8fd34f02d8008ef + 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: 227af718142398bfb12dc8b60b3c2ca0 + size: 381656 + - path: nodes/locality/C/ASEMD/velocities_cache.json + hash: md5 + md5: 2773bc9356b9436298ccc511ecd72011 + size: 9822 + - path: nodes/locality/C/ASEMD_1/metrics_dict.csv + hash: md5 + md5: 405cb29958dbed3cd781e331325c14fa + size: 469 + - 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: 87ffbc8a62d23cd35362e95d1b475a12 + 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: a6e621a54970406f8fd02793a04e5fd7 + size: 381656 + - path: nodes/locality/C/ASEMD_1/velocities_cache.json + hash: md5 + md5: 74078fb60a9997c578bd53872bb667bf + size: 9822 + - path: nodes/locality/C/ASEMD_2/metrics_dict.csv + hash: md5 + md5: d8e3605b1b548952617108643fbb5627 + size: 475 + - 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+ size: 48 + - path: nodes/locality/C/CP2KSinglePoint_8/atoms.h5 + hash: md5 + md5: 3755c4f363478508d28f65af072fde97 + size: 214448 + - path: nodes/locality/C/CP2KSinglePoint_8/cp2k + hash: md5 + md5: bc9dc370c281e661b5c3827870b680b7.dir + size: 12698063 + nfiles: 3 + - path: nodes/locality/C/CP2KSinglePoint_8/node-meta.json + hash: md5 + md5: 11f5d048652b8e7f15a8e00e3c284ced + size: 48 + params: + params.yaml: + locality_C_AnalyseSingleForceSensitivity: + alpha: 0.05 + outs: + - path: nodes/locality/C/AnalyseSingleForceSensitivity/node-meta.json + hash: md5 + md5: b3d60d3845eb1b93c63d4813f4c871ed + size: 48 + - path: nodes/locality/C/AnalyseSingleForceSensitivity/sensitivity.csv + hash: md5 + md5: 27f8b5af25f336b7f9360b1190305085 + size: 411 + - path: nodes/locality/C/AnalyseSingleForceSensitivity/sensitivity.png + hash: md5 + md5: b4ac7c26b89e7ccfdc233b2ddbee4fab + size: 23638 + locality_F_ASEMD_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_F_ASEMD_checker_list_0 + --meta-only + params: + params.yaml: + locality_F_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_F_ASEMD.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_F_ASEMD_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_checker_list_0/node-meta.json + hash: md5 + md5: 2faf6bddae750e48fc482bde523e9813 + size: 48 + locality_F_ASEMD_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_F_ASEMD_constraint_list_0 + --meta-only + params: + params.yaml: + locality_F_ASEMD_constraint_list_0: + atom_id: 0 + atom_type: F + radius: 1 + zntrack.json: + locality_F_ASEMD.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_F_ASEMD_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_constraint_list_0/node-meta.json + hash: md5 + md5: 6b14ec2cdb7755b029c7510bff07ec94 + size: 48 + locality_F_ASEMD_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_F_ASEMD_thermostat + --meta-only + params: + params.yaml: + locality_F_ASEMD_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_F_ASEMD.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_F_ASEMD_thermostat + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_thermostat/node-meta.json + hash: md5 + md5: faff7c9f5f813d4897ef8e433969d696 + size: 48 + locality_F_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_F_ASEMD + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/F/locality_F_ASEMD_checker_list_0/node-meta.json + hash: md5 + md5: 2faf6bddae750e48fc482bde523e9813 + size: 48 + - path: nodes/locality/F/locality_F_ASEMD_constraint_list_0/node-meta.json + hash: md5 + md5: 6b14ec2cdb7755b029c7510bff07ec94 + size: 48 + - path: nodes/locality/F/locality_F_ASEMD_thermostat/node-meta.json + hash: md5 + md5: faff7c9f5f813d4897ef8e433969d696 + size: 48 + params: + params.yaml: + locality_F_ASEMD: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/F/ASEMD/metrics_dict.csv + hash: md5 + md5: f0f42389364d6087294334da04f0001c + size: 473 + - path: nodes/locality/F/ASEMD/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/F/ASEMD/node-meta.json + hash: md5 + md5: 5d7029f41bad427d58b732ad0044686a + size: 48 + - path: nodes/locality/F/ASEMD/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/F/ASEMD/trajectory.h5 + hash: md5 + md5: 1efd469454e923e3db2d19664633c3b8 + size: 381656 + - path: nodes/locality/F/ASEMD/velocities_cache.json + hash: md5 + md5: 06c51eb9e09bc789fda1ba159b3ddc78 + size: 9822 + locality_F_ASEMD_1_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_F_ASEMD_1_checker_list_0 + --meta-only + params: + params.yaml: + locality_F_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_F_ASEMD_1.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_F_ASEMD_1_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_1_checker_list_0/node-meta.json + hash: md5 + md5: 3d0d12abe3e7390dfa9991592daf563c + size: 48 + locality_F_ASEMD_1_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_F_ASEMD_1_constraint_list_0 + --meta-only + params: + params.yaml: + locality_F_ASEMD_1_constraint_list_0: + atom_id: 0 + atom_type: F + radius: 2 + zntrack.json: + locality_F_ASEMD_1.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_F_ASEMD_1_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_1_constraint_list_0/node-meta.json + hash: md5 + md5: 079ef8faeb6c2df1f852692785f7e8fd + size: 48 + locality_F_ASEMD_1_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_F_ASEMD_1_thermostat + --meta-only + params: + params.yaml: + locality_F_ASEMD_1_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_F_ASEMD_1.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_F_ASEMD_1_thermostat + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_1_thermostat/node-meta.json + hash: md5 + md5: b6fcfc753f1d1fd799d1b2362e00d014 + size: 48 + locality_F_ASEMD_1: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_F_ASEMD_1 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/F/locality_F_ASEMD_1_checker_list_0/node-meta.json + hash: md5 + md5: 3d0d12abe3e7390dfa9991592daf563c + size: 48 + - path: nodes/locality/F/locality_F_ASEMD_1_constraint_list_0/node-meta.json + hash: md5 + md5: 079ef8faeb6c2df1f852692785f7e8fd + size: 48 + - path: nodes/locality/F/locality_F_ASEMD_1_thermostat/node-meta.json + hash: md5 + md5: b6fcfc753f1d1fd799d1b2362e00d014 + size: 48 + params: + params.yaml: + locality_F_ASEMD_1: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/F/ASEMD_1/metrics_dict.csv + hash: md5 + md5: f6a7af66d9eb6198acce93a930caa643 + size: 474 + - path: nodes/locality/F/ASEMD_1/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/F/ASEMD_1/node-meta.json + hash: md5 + md5: 44f2a4e04d2faba800aa148c6c0fa2f3 + size: 48 + - path: nodes/locality/F/ASEMD_1/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/F/ASEMD_1/trajectory.h5 + hash: md5 + md5: 4931d9b6d491b66776c2914127f72081 + size: 381656 + - path: nodes/locality/F/ASEMD_1/velocities_cache.json + hash: md5 + md5: 84516175b676c04ed221b89080444119 + size: 9822 + locality_F_ASEMD_2_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_F_ASEMD_2_checker_list_0 + --meta-only + params: + params.yaml: + locality_F_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_F_ASEMD_2.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_F_ASEMD_2_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_2_checker_list_0/node-meta.json + hash: md5 + md5: 4b306c8d8eeb180ca29b2e5267c5133a + size: 48 + locality_F_ASEMD_2_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_F_ASEMD_2_constraint_list_0 + --meta-only + params: + params.yaml: + locality_F_ASEMD_2_constraint_list_0: + atom_id: 0 + atom_type: F + radius: 3 + zntrack.json: + locality_F_ASEMD_2.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_F_ASEMD_2_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_2_constraint_list_0/node-meta.json + hash: md5 + md5: 9edee6ec74ff1023e083dff431a82ff1 + size: 48 + locality_F_ASEMD_2_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_F_ASEMD_2_thermostat + --meta-only + params: + params.yaml: + locality_F_ASEMD_2_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_F_ASEMD_2.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_F_ASEMD_2_thermostat + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_2_thermostat/node-meta.json + hash: md5 + md5: 969b59aaea089ade651181784a5aa47e + size: 48 + locality_F_ASEMD_2: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_F_ASEMD_2 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/F/locality_F_ASEMD_2_checker_list_0/node-meta.json + hash: md5 + md5: 4b306c8d8eeb180ca29b2e5267c5133a + size: 48 + - path: nodes/locality/F/locality_F_ASEMD_2_constraint_list_0/node-meta.json + hash: md5 + md5: 9edee6ec74ff1023e083dff431a82ff1 + size: 48 + - path: nodes/locality/F/locality_F_ASEMD_2_thermostat/node-meta.json + hash: md5 + md5: 969b59aaea089ade651181784a5aa47e + size: 48 + params: + params.yaml: + locality_F_ASEMD_2: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/F/ASEMD_2/metrics_dict.csv + hash: md5 + md5: 39def687841fc467b91d0914b47ed28d + size: 475 + - path: nodes/locality/F/ASEMD_2/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/F/ASEMD_2/node-meta.json + hash: md5 + md5: 9c3bd40fba8882ae0dc7a321e895c815 + size: 48 + - path: nodes/locality/F/ASEMD_2/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/F/ASEMD_2/trajectory.h5 + hash: md5 + md5: cc9bcbcc887631610844a04d7bb1b90b + size: 381656 + - path: nodes/locality/F/ASEMD_2/velocities_cache.json + hash: md5 + md5: fac7362e1c7a0f07fca3f24c6a6463af + size: 9822 + locality_F_ASEMD_3_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_F_ASEMD_3_checker_list_0 + --meta-only + params: + params.yaml: + locality_F_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_F_ASEMD_3.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_F_ASEMD_3_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_3_checker_list_0/node-meta.json + hash: md5 + md5: 4416fc2d401f28bc8094c779d11a6921 + size: 48 + locality_F_ASEMD_3_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_F_ASEMD_3_constraint_list_0 + --meta-only + params: + params.yaml: + locality_F_ASEMD_3_constraint_list_0: + atom_id: 0 + atom_type: F + radius: 4 + zntrack.json: + locality_F_ASEMD_3.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_F_ASEMD_3_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_3_constraint_list_0/node-meta.json + hash: md5 + md5: 4effb91e8a40ab3c845704f3f04b32b4 + size: 48 + locality_F_ASEMD_3_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_F_ASEMD_3_thermostat + --meta-only + params: + params.yaml: + locality_F_ASEMD_3_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_F_ASEMD_3.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_F_ASEMD_3_thermostat + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_3_thermostat/node-meta.json + hash: md5 + md5: 5e82a4a84f3de73cb2de6050cc4086c5 + size: 48 + locality_F_ASEMD_3: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_F_ASEMD_3 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/F/locality_F_ASEMD_3_checker_list_0/node-meta.json + hash: md5 + md5: 4416fc2d401f28bc8094c779d11a6921 + size: 48 + - path: nodes/locality/F/locality_F_ASEMD_3_constraint_list_0/node-meta.json + hash: md5 + md5: 4effb91e8a40ab3c845704f3f04b32b4 + size: 48 + - path: nodes/locality/F/locality_F_ASEMD_3_thermostat/node-meta.json + hash: md5 + md5: 5e82a4a84f3de73cb2de6050cc4086c5 + size: 48 + params: + params.yaml: + locality_F_ASEMD_3: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/F/ASEMD_3/metrics_dict.csv + hash: md5 + md5: f370ed0e6e8901c730c332293567bedb + size: 476 + - path: nodes/locality/F/ASEMD_3/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/F/ASEMD_3/node-meta.json + hash: md5 + md5: c57d25be67ad6f4b6e4e41579b52a1f1 + size: 48 + - path: nodes/locality/F/ASEMD_3/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/F/ASEMD_3/trajectory.h5 + hash: md5 + md5: 3402be93a9962dd08daf20017192bc9b + size: 381656 + - path: nodes/locality/F/ASEMD_3/velocities_cache.json + hash: md5 + md5: a761dbbc195e36567b6ed67b6c7e2a91 + size: 9822 + locality_F_ASEMD_4_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_F_ASEMD_4_checker_list_0 + --meta-only + params: + params.yaml: + locality_F_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_F_ASEMD_4.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_F_ASEMD_4_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_4_checker_list_0/node-meta.json + hash: md5 + md5: e185ac358ea84a3749ce0edf86f595fc + size: 48 + locality_F_ASEMD_4_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_F_ASEMD_4_constraint_list_0 + --meta-only + params: + params.yaml: + locality_F_ASEMD_4_constraint_list_0: + atom_id: 0 + atom_type: F + radius: 5 + zntrack.json: + locality_F_ASEMD_4.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_F_ASEMD_4_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_4_constraint_list_0/node-meta.json + hash: md5 + md5: b02455cbeed067fc891f31fcfff12a9c + size: 48 + locality_F_ASEMD_4_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_F_ASEMD_4_thermostat + --meta-only + params: + params.yaml: + locality_F_ASEMD_4_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_F_ASEMD_4.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_F_ASEMD_4_thermostat + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_4_thermostat/node-meta.json + hash: md5 + md5: 49099f3db454cc3cef9a2451a9368170 + size: 48 + locality_F_ASEMD_4: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_F_ASEMD_4 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/F/locality_F_ASEMD_4_checker_list_0/node-meta.json + hash: md5 + md5: e185ac358ea84a3749ce0edf86f595fc + size: 48 + - path: nodes/locality/F/locality_F_ASEMD_4_constraint_list_0/node-meta.json + hash: md5 + md5: b02455cbeed067fc891f31fcfff12a9c + size: 48 + - path: nodes/locality/F/locality_F_ASEMD_4_thermostat/node-meta.json + hash: md5 + md5: 49099f3db454cc3cef9a2451a9368170 + size: 48 + params: + params.yaml: + locality_F_ASEMD_4: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/F/ASEMD_4/metrics_dict.csv + hash: md5 + md5: 8e4a770bd9ec9babfe73c2772e41c7c9 + size: 473 + - path: nodes/locality/F/ASEMD_4/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/F/ASEMD_4/node-meta.json + hash: md5 + md5: 88785a6bbf3434f4b25ae9349ab94342 + size: 48 + - path: nodes/locality/F/ASEMD_4/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/F/ASEMD_4/trajectory.h5 + hash: md5 + md5: 22241064706736b36d78858d47ab9246 + size: 381656 + - path: nodes/locality/F/ASEMD_4/velocities_cache.json + hash: md5 + md5: cdf52d56d141c66694237d1443c9c379 + size: 9822 + locality_F_ASEMD_5_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_F_ASEMD_5_checker_list_0 + --meta-only + params: + params.yaml: + locality_F_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_F_ASEMD_5.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_F_ASEMD_5_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_5_checker_list_0/node-meta.json + hash: md5 + md5: 6073fe6ffdc0770b44818c0514499652 + size: 48 + locality_F_ASEMD_5_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_F_ASEMD_5_constraint_list_0 + --meta-only + params: + params.yaml: + locality_F_ASEMD_5_constraint_list_0: + atom_id: 0 + atom_type: F + radius: 6 + zntrack.json: + locality_F_ASEMD_5.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_F_ASEMD_5_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_5_constraint_list_0/node-meta.json + hash: md5 + md5: ba60457fbb7e5d3171b1574113262e9f + size: 48 + locality_F_ASEMD_5_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_F_ASEMD_5_thermostat + --meta-only + params: + params.yaml: + locality_F_ASEMD_5_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_F_ASEMD_5.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_F_ASEMD_5_thermostat + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_5_thermostat/node-meta.json + hash: md5 + md5: fdeec78fab712b8f944464a48ad53203 + size: 48 + locality_F_ASEMD_5: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_F_ASEMD_5 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/F/locality_F_ASEMD_5_checker_list_0/node-meta.json + hash: md5 + md5: 6073fe6ffdc0770b44818c0514499652 + size: 48 + - path: nodes/locality/F/locality_F_ASEMD_5_constraint_list_0/node-meta.json + hash: md5 + md5: ba60457fbb7e5d3171b1574113262e9f + size: 48 + - path: nodes/locality/F/locality_F_ASEMD_5_thermostat/node-meta.json + hash: md5 + md5: fdeec78fab712b8f944464a48ad53203 + size: 48 + params: + params.yaml: + locality_F_ASEMD_5: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/F/ASEMD_5/metrics_dict.csv + hash: md5 + md5: c48fcd57043e0052812c9fee3efeb66c + size: 476 + - path: nodes/locality/F/ASEMD_5/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/F/ASEMD_5/node-meta.json + hash: md5 + md5: d24a165178c74694939973541f764786 + size: 48 + - path: nodes/locality/F/ASEMD_5/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/F/ASEMD_5/trajectory.h5 + hash: md5 + md5: 0a80ce73709aa44b45a3a30e7cbf48d5 + size: 381656 + - path: nodes/locality/F/ASEMD_5/velocities_cache.json + hash: md5 + md5: 6ce2db7c3a2f9262d6f04d7ed6b65eae + size: 9822 + locality_F_ASEMD_6_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_F_ASEMD_6_checker_list_0 + --meta-only + params: + params.yaml: + locality_F_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_F_ASEMD_6.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_F_ASEMD_6_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_6_checker_list_0/node-meta.json + hash: md5 + md5: d0f7f628617fc05ab9853e0f4b4fe2bb + size: 48 + locality_F_ASEMD_6_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_F_ASEMD_6_constraint_list_0 + --meta-only + params: + params.yaml: + locality_F_ASEMD_6_constraint_list_0: + atom_id: 0 + atom_type: F + radius: 7 + zntrack.json: + locality_F_ASEMD_6.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_F_ASEMD_6_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_6_constraint_list_0/node-meta.json + hash: md5 + md5: 3629b3fcc04314b06fd3c3cff8dadaa1 + size: 48 + locality_F_ASEMD_6_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_F_ASEMD_6_thermostat + --meta-only + params: + params.yaml: + locality_F_ASEMD_6_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_F_ASEMD_6.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_F_ASEMD_6_thermostat + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_6_thermostat/node-meta.json + hash: md5 + md5: aa0b8839a4d60e4a655d1e64c9e87f0e + size: 48 + locality_F_ASEMD_6: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_F_ASEMD_6 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/F/locality_F_ASEMD_6_checker_list_0/node-meta.json + hash: md5 + md5: d0f7f628617fc05ab9853e0f4b4fe2bb + size: 48 + - path: nodes/locality/F/locality_F_ASEMD_6_constraint_list_0/node-meta.json + hash: md5 + md5: 3629b3fcc04314b06fd3c3cff8dadaa1 + size: 48 + - path: nodes/locality/F/locality_F_ASEMD_6_thermostat/node-meta.json + hash: md5 + md5: aa0b8839a4d60e4a655d1e64c9e87f0e + size: 48 + params: + params.yaml: + locality_F_ASEMD_6: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/F/ASEMD_6/metrics_dict.csv + hash: md5 + md5: 50080184dbaa5d882bfa10354ad141c7 + size: 475 + - path: nodes/locality/F/ASEMD_6/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/F/ASEMD_6/node-meta.json + hash: md5 + md5: 772d03622841824c2a097ad722d23342 + size: 48 + - path: nodes/locality/F/ASEMD_6/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/F/ASEMD_6/trajectory.h5 + hash: md5 + md5: d565d6f013578ea6f20b54144041f76b + size: 381656 + - path: nodes/locality/F/ASEMD_6/velocities_cache.json + hash: md5 + md5: 6bdf42a1eb262137b3278aa4b4d398f2 + size: 9822 + locality_F_ASEMD_7_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_F_ASEMD_7_checker_list_0 + --meta-only + params: + params.yaml: + locality_F_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_F_ASEMD_7.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_F_ASEMD_7_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_7_checker_list_0/node-meta.json + hash: md5 + md5: 5dc7c06ca7245655dc648d75570861f1 + size: 48 + locality_F_ASEMD_7_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_F_ASEMD_7_constraint_list_0 + --meta-only + params: + params.yaml: + locality_F_ASEMD_7_constraint_list_0: + atom_id: 0 + atom_type: F + radius: 8 + zntrack.json: + locality_F_ASEMD_7.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_F_ASEMD_7_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_7_constraint_list_0/node-meta.json + hash: md5 + md5: fd5793991ea9544a2c1b1060ada6cda4 + size: 48 + locality_F_ASEMD_7_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_F_ASEMD_7_thermostat + --meta-only + params: + params.yaml: + locality_F_ASEMD_7_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_F_ASEMD_7.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_F_ASEMD_7_thermostat + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_7_thermostat/node-meta.json + hash: md5 + md5: 91e6f4ac392391bc2bd79c2fe226bf07 + size: 48 + locality_F_ASEMD_7: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_F_ASEMD_7 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/F/locality_F_ASEMD_7_checker_list_0/node-meta.json + hash: md5 + md5: 5dc7c06ca7245655dc648d75570861f1 + size: 48 + - path: nodes/locality/F/locality_F_ASEMD_7_constraint_list_0/node-meta.json + hash: md5 + md5: fd5793991ea9544a2c1b1060ada6cda4 + size: 48 + - path: nodes/locality/F/locality_F_ASEMD_7_thermostat/node-meta.json + hash: md5 + md5: 91e6f4ac392391bc2bd79c2fe226bf07 + size: 48 + params: + params.yaml: + locality_F_ASEMD_7: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/F/ASEMD_7/metrics_dict.csv + hash: md5 + md5: 0417b410736188fb02e08615bec13b30 + size: 471 + - path: nodes/locality/F/ASEMD_7/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/F/ASEMD_7/node-meta.json + hash: md5 + md5: ec402da3d0171b6fa5e5e69f177734f9 + size: 48 + - path: nodes/locality/F/ASEMD_7/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/F/ASEMD_7/trajectory.h5 + hash: md5 + md5: 7b0d218f20ab65df51199fb6bc9509ba + size: 381656 + - path: nodes/locality/F/ASEMD_7/velocities_cache.json + hash: md5 + md5: 8603e82d071f806ccc0509ba2f465598 + size: 9822 + locality_F_ASEMD_8_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_F_ASEMD_8_checker_list_0 + --meta-only + params: + params.yaml: + locality_F_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_F_ASEMD_8.checker_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: ThresholdCheck + name: locality_F_ASEMD_8_checker_list_0 + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_8_checker_list_0/node-meta.json + hash: md5 + md5: d55e365ce53ad13e5d52868f18ef2955 + size: 48 + locality_F_ASEMD_8_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_F_ASEMD_8_constraint_list_0 + --meta-only + params: + params.yaml: + locality_F_ASEMD_8_constraint_list_0: + atom_id: 0 + atom_type: F + radius: 9 + zntrack.json: + locality_F_ASEMD_8.constraint_list: + - _type: zntrack.Node + value: + module: ipsuite.nodes + cls: FixedSphereConstraint + name: locality_F_ASEMD_8_constraint_list_0 + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_8_constraint_list_0/node-meta.json + hash: md5 + md5: 0b5af8f6f45a437ea063802a7541b46f + size: 48 + locality_F_ASEMD_8_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_F_ASEMD_8_thermostat + --meta-only + params: + params.yaml: + locality_F_ASEMD_8_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 + zntrack.json: + locality_F_ASEMD_8.thermostat: + _type: zntrack.Node + value: + module: ipsuite.nodes + cls: LangevinThermostat + name: locality_F_ASEMD_8_thermostat + remote: + rev: + outs: + - path: nodes/locality/F/locality_F_ASEMD_8_thermostat/node-meta.json + hash: md5 + md5: 485a0e3c9d2b412addb108e0817f64d3 + size: 48 + locality_F_ASEMD_8: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_F_ASEMD_8 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/F/locality_F_ASEMD_8_checker_list_0/node-meta.json + hash: md5 + md5: d55e365ce53ad13e5d52868f18ef2955 + size: 48 + - path: nodes/locality/F/locality_F_ASEMD_8_constraint_list_0/node-meta.json + hash: md5 + md5: 0b5af8f6f45a437ea063802a7541b46f + size: 48 + - path: nodes/locality/F/locality_F_ASEMD_8_thermostat/node-meta.json + hash: md5 + md5: 485a0e3c9d2b412addb108e0817f64d3 + size: 48 + params: + params.yaml: + locality_F_ASEMD_8: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/F/ASEMD_8/metrics_dict.csv + hash: md5 + md5: d2f7f89ae5c85d80ea90d577ace98bce + size: 474 + - path: nodes/locality/F/ASEMD_8/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/F/ASEMD_8/node-meta.json + hash: md5 + md5: 68b836cca3cd0b505ba3f4ae16e1db37 + size: 48 + - path: nodes/locality/F/ASEMD_8/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/F/ASEMD_8/trajectory.h5 + hash: md5 + md5: 7141d4a23b0b3c0c60f75eb98234a6b4 + size: 381656 + - path: nodes/locality/F/ASEMD_8/velocities_cache.json + hash: md5 + md5: 5829a0f15c6d687b34968a4bd2a8c64a + size: 9822 + locality_F_CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_F_CP2KSinglePoint + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/F/ASEMD/metrics_dict.csv + hash: md5 + md5: f0f42389364d6087294334da04f0001c + size: 473 + - path: nodes/locality/F/ASEMD/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/F/ASEMD/node-meta.json + hash: md5 + md5: 5d7029f41bad427d58b732ad0044686a + size: 48 + - path: nodes/locality/F/ASEMD/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/F/ASEMD/trajectory.h5 + hash: md5 + md5: 1efd469454e923e3db2d19664633c3b8 + size: 381656 + - path: nodes/locality/F/ASEMD/velocities_cache.json + hash: md5 + md5: 06c51eb9e09bc789fda1ba159b3ddc78 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/F/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: eebc098cf27d929e36986034f2a1a703 + size: 214448 + - path: nodes/locality/F/CP2KSinglePoint/cp2k + hash: md5 + md5: 6142cd3e2df3d3648d3eadcb11cd4cf5.dir + size: 12710782 + nfiles: 3 + - path: nodes/locality/F/CP2KSinglePoint/node-meta.json + hash: md5 + md5: cd50bcabf2a830fb233457cd12031e35 + size: 48 + locality_F_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_F_CP2KSinglePoint_1 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/F/ASEMD_1/metrics_dict.csv + hash: md5 + md5: f6a7af66d9eb6198acce93a930caa643 + size: 474 + - path: nodes/locality/F/ASEMD_1/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/F/ASEMD_1/node-meta.json + hash: md5 + md5: 44f2a4e04d2faba800aa148c6c0fa2f3 + size: 48 + - path: nodes/locality/F/ASEMD_1/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/F/ASEMD_1/trajectory.h5 + hash: md5 + md5: 4931d9b6d491b66776c2914127f72081 + size: 381656 + - path: nodes/locality/F/ASEMD_1/velocities_cache.json + hash: md5 + md5: 84516175b676c04ed221b89080444119 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/F/CP2KSinglePoint_1/atoms.h5 + hash: md5 + md5: 290217563d6eb3b9fbc69b7ef3bec6bd + size: 214448 + - path: nodes/locality/F/CP2KSinglePoint_1/cp2k + hash: md5 + md5: 459ccfa3bf19c6b91a68d72483f36896.dir + size: 12714025 + nfiles: 3 + - path: nodes/locality/F/CP2KSinglePoint_1/node-meta.json + hash: md5 + md5: 60600e38a8181c9762c8241a60d1a4b6 + size: 48 + locality_F_CP2KSinglePoint_2: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_F_CP2KSinglePoint_2 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/F/ASEMD_2/metrics_dict.csv + hash: md5 + md5: 39def687841fc467b91d0914b47ed28d + size: 475 + - path: nodes/locality/F/ASEMD_2/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/F/ASEMD_2/node-meta.json + hash: md5 + md5: 9c3bd40fba8882ae0dc7a321e895c815 + size: 48 + - path: nodes/locality/F/ASEMD_2/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/F/ASEMD_2/trajectory.h5 + hash: md5 + md5: cc9bcbcc887631610844a04d7bb1b90b + size: 381656 + - path: nodes/locality/F/ASEMD_2/velocities_cache.json + hash: md5 + md5: fac7362e1c7a0f07fca3f24c6a6463af + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/F/CP2KSinglePoint_2/atoms.h5 + hash: md5 + md5: 0f4a26174f764a3a1e4386a15653dc88 + size: 214448 + - path: nodes/locality/F/CP2KSinglePoint_2/cp2k + hash: md5 + md5: e1b3eb512e6a4f9d8e92dc3b1de68896.dir + size: 12714446 + nfiles: 3 + - path: nodes/locality/F/CP2KSinglePoint_2/node-meta.json + hash: md5 + md5: a36fa75c798183adac0ba4c22132915a + size: 48 + locality_F_CP2KSinglePoint_3: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_F_CP2KSinglePoint_3 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/F/ASEMD_3/metrics_dict.csv + hash: md5 + md5: f370ed0e6e8901c730c332293567bedb + size: 476 + - path: nodes/locality/F/ASEMD_3/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/F/ASEMD_3/node-meta.json + hash: md5 + md5: c57d25be67ad6f4b6e4e41579b52a1f1 + size: 48 + - path: nodes/locality/F/ASEMD_3/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/F/ASEMD_3/trajectory.h5 + hash: md5 + md5: 3402be93a9962dd08daf20017192bc9b + size: 381656 + - path: nodes/locality/F/ASEMD_3/velocities_cache.json + hash: md5 + md5: a761dbbc195e36567b6ed67b6c7e2a91 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/F/CP2KSinglePoint_3/atoms.h5 + hash: md5 + md5: 3b3849c0e684b5d0262085d5675b9925 + size: 214448 + - path: nodes/locality/F/CP2KSinglePoint_3/cp2k + hash: md5 + md5: 137816de44ac6a536e8de1eadcb7ae29.dir + size: 12703567 + nfiles: 3 + - path: nodes/locality/F/CP2KSinglePoint_3/node-meta.json + hash: md5 + md5: 573edeb74a8fc219ce1339a16f025b21 + size: 48 + locality_F_CP2KSinglePoint_4: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_F_CP2KSinglePoint_4 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/F/ASEMD_4/metrics_dict.csv + hash: md5 + md5: 8e4a770bd9ec9babfe73c2772e41c7c9 + size: 473 + - path: nodes/locality/F/ASEMD_4/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/F/ASEMD_4/node-meta.json + hash: md5 + md5: 88785a6bbf3434f4b25ae9349ab94342 + size: 48 + - path: nodes/locality/F/ASEMD_4/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/F/ASEMD_4/trajectory.h5 + hash: md5 + md5: 22241064706736b36d78858d47ab9246 + size: 381656 + - path: nodes/locality/F/ASEMD_4/velocities_cache.json + hash: md5 + md5: cdf52d56d141c66694237d1443c9c379 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/F/CP2KSinglePoint_4/atoms.h5 + hash: md5 + md5: f2ec81edf7e009cdddd32d800c809ffa + size: 214448 + - path: nodes/locality/F/CP2KSinglePoint_4/cp2k + hash: md5 + md5: 3ce55523c53742695a88d77bc9b2f844.dir + size: 12706570 + nfiles: 3 + - path: nodes/locality/F/CP2KSinglePoint_4/node-meta.json + hash: md5 + md5: 892022018880743604b76fd63b2c971e + size: 48 + locality_F_CP2KSinglePoint_5: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_F_CP2KSinglePoint_5 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/F/ASEMD_5/metrics_dict.csv + hash: md5 + md5: c48fcd57043e0052812c9fee3efeb66c + size: 476 + - path: nodes/locality/F/ASEMD_5/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/F/ASEMD_5/node-meta.json + hash: md5 + md5: d24a165178c74694939973541f764786 + size: 48 + - path: nodes/locality/F/ASEMD_5/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/F/ASEMD_5/trajectory.h5 + hash: md5 + md5: 0a80ce73709aa44b45a3a30e7cbf48d5 + size: 381656 + - path: nodes/locality/F/ASEMD_5/velocities_cache.json + hash: md5 + md5: 6ce2db7c3a2f9262d6f04d7ed6b65eae + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/F/CP2KSinglePoint_5/atoms.h5 + hash: md5 + md5: 08d559d44aff96f7d4f0fb773a091e31 + size: 214448 + - path: nodes/locality/F/CP2KSinglePoint_5/cp2k + hash: md5 + md5: a3378c34c9b2d60be9b75c8410810024.dir + size: 12709345 + nfiles: 3 + - path: nodes/locality/F/CP2KSinglePoint_5/node-meta.json + hash: md5 + md5: de39f12156f6c348225556bfd76fe08f + size: 48 + locality_F_CP2KSinglePoint_6: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_F_CP2KSinglePoint_6 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/F/ASEMD_6/metrics_dict.csv + hash: md5 + md5: 50080184dbaa5d882bfa10354ad141c7 + size: 475 + - path: nodes/locality/F/ASEMD_6/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/F/ASEMD_6/node-meta.json + hash: md5 + md5: 772d03622841824c2a097ad722d23342 + size: 48 + - path: nodes/locality/F/ASEMD_6/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/F/ASEMD_6/trajectory.h5 + hash: md5 + md5: d565d6f013578ea6f20b54144041f76b + size: 381656 + - path: nodes/locality/F/ASEMD_6/velocities_cache.json + hash: md5 + md5: 6bdf42a1eb262137b3278aa4b4d398f2 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/F/CP2KSinglePoint_6/atoms.h5 + hash: md5 + md5: a6a4c4ad7a5d1098c4f7f4e19725a39c + size: 214448 + - path: nodes/locality/F/CP2KSinglePoint_6/cp2k + hash: md5 + md5: 169483bfb3b91c481698951e3528b815.dir + size: 12703508 + nfiles: 3 + - path: nodes/locality/F/CP2KSinglePoint_6/node-meta.json + hash: md5 + md5: d13baebcb8ed33ed2e9080a606c305ca + size: 48 + locality_F_CP2KSinglePoint_7: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_F_CP2KSinglePoint_7 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/F/ASEMD_7/metrics_dict.csv + hash: md5 + md5: 0417b410736188fb02e08615bec13b30 + size: 471 + - path: nodes/locality/F/ASEMD_7/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/F/ASEMD_7/node-meta.json + hash: md5 + md5: ec402da3d0171b6fa5e5e69f177734f9 + size: 48 + - path: nodes/locality/F/ASEMD_7/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/F/ASEMD_7/trajectory.h5 + hash: md5 + md5: 7b0d218f20ab65df51199fb6bc9509ba + size: 381656 + - path: nodes/locality/F/ASEMD_7/velocities_cache.json + hash: md5 + md5: 8603e82d071f806ccc0509ba2f465598 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/F/CP2KSinglePoint_7/atoms.h5 + hash: md5 + md5: 68a7e4c8f09341bcbb7899c168511bbf + size: 214448 + - path: nodes/locality/F/CP2KSinglePoint_7/cp2k + hash: md5 + md5: c073e249762d6fa50a0b08a65a943088.dir + size: 12704318 + nfiles: 3 + - path: nodes/locality/F/CP2KSinglePoint_7/node-meta.json + hash: md5 + md5: 8e6a6e4683ed00cc241fe019a02ad902 + size: 48 + locality_F_CP2KSinglePoint_8: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_F_CP2KSinglePoint_8 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/F/ASEMD_8/metrics_dict.csv + hash: md5 + md5: d2f7f89ae5c85d80ea90d577ace98bce + size: 474 + - path: nodes/locality/F/ASEMD_8/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + nfiles: 1 + - path: nodes/locality/F/ASEMD_8/node-meta.json + hash: md5 + md5: 68b836cca3cd0b505ba3f4ae16e1db37 + size: 48 + - path: nodes/locality/F/ASEMD_8/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/locality/F/ASEMD_8/trajectory.h5 + hash: md5 + md5: 7141d4a23b0b3c0c60f75eb98234a6b4 + size: 381656 + - path: nodes/locality/F/ASEMD_8/velocities_cache.json + hash: md5 + md5: 5829a0f15c6d687b34968a4bd2a8c64a + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/F/CP2KSinglePoint_8/atoms.h5 + hash: md5 + md5: e55392cae390db1bd414ba116db4572f + size: 214448 + - path: nodes/locality/F/CP2KSinglePoint_8/cp2k + hash: md5 + md5: 2abf9381966e5b4e6f0965c838b74fe2.dir + size: 12697334 + nfiles: 3 + - path: nodes/locality/F/CP2KSinglePoint_8/node-meta.json + hash: md5 + md5: 2618254914ca8c9dbd7f811a659c285e + size: 48 + locality_F_AnalyseSingleForceSensitivity: + cmd: zntrack run ipsuite.nodes.AnalyseSingleForceSensitivity --name locality_F_AnalyseSingleForceSensitivity + deps: + - path: nodes/locality/F/ASEMD/metrics_dict.csv + hash: md5 + md5: f0f42389364d6087294334da04f0001c + size: 473 + - path: nodes/locality/F/ASEMD/model + hash: md5 + md5: 64586897446153f477c052dd0e2579ad.dir + size: 11 + 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+ size: 409 + - path: nodes/locality/F/AnalyseSingleForceSensitivity/sensitivity.png + hash: md5 + md5: 0938f543ef19c2ad6faee8bde5cdc41d + size: 23349 + 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: eb856e6ca434d84972337f7f45d19966 + 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: 1 + 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: 579d31ddd73c57a8e382e6cc1b96f65e + 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: d89eb63774e8887ce41e9cca62252d9f + size: 48 + locality_H_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/H/locality_H_ASEMD_checker_list_0/node-meta.json + hash: md5 + md5: eb856e6ca434d84972337f7f45d19966 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_constraint_list_0/node-meta.json + hash: md5 + md5: 579d31ddd73c57a8e382e6cc1b96f65e + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_thermostat/node-meta.json + hash: md5 + md5: d89eb63774e8887ce41e9cca62252d9f + size: 48 + params: + params.yaml: + locality_H_ASEMD: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/H/ASEMD/metrics_dict.csv + hash: md5 + md5: 6941cce0d4d1cc7033e56971fe7f3626 + size: 474 + - 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: 6be1aa071bd66a9cf9a2ca4f7bd48bc2 + 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: 7f93f0027c6c19097f84c1caf0726a02 + size: 381656 + - path: nodes/locality/H/ASEMD/velocities_cache.json + hash: md5 + md5: cecbf5e468c1387d15f191488823eaa3 + size: 9822 + 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: 267dd494edaef1028a12901987881d03 + 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: 2 + 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: 573ca3721cb7ee5e2af3a62d89a164c6 + 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: 2fabca99009f166ff23e36635360f2be + size: 48 + locality_H_ASEMD_1: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_1 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/H/locality_H_ASEMD_1_checker_list_0/node-meta.json + hash: md5 + md5: 267dd494edaef1028a12901987881d03 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_1_constraint_list_0/node-meta.json + hash: md5 + md5: 573ca3721cb7ee5e2af3a62d89a164c6 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_1_thermostat/node-meta.json + hash: md5 + md5: 2fabca99009f166ff23e36635360f2be + size: 48 + params: + params.yaml: + locality_H_ASEMD_1: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/H/ASEMD_1/metrics_dict.csv + hash: md5 + md5: 4cb4af55109b75327dea6237ff6f1da8 + size: 469 + - 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: 33b30f918197a79e26e579096d055c80 + 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: e96392df470b3c67e1709e98c21ba683 + size: 381656 + - path: nodes/locality/H/ASEMD_1/velocities_cache.json + hash: md5 + md5: b0dc3a2eeab49180abdf3c3b7d7d4f6e + size: 9822 + 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: 2227008c7fbadec98d551faa8aabc5f5 + 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: 3 + 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: 41f57adef3b056b0de3d20ab3db1a89b + 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: 8e5c71386ecd1bfcac2fe33dc1f94711 + size: 48 + locality_H_ASEMD_2: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_2 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/H/locality_H_ASEMD_2_checker_list_0/node-meta.json + hash: md5 + md5: 2227008c7fbadec98d551faa8aabc5f5 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_2_constraint_list_0/node-meta.json + hash: md5 + md5: 41f57adef3b056b0de3d20ab3db1a89b + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_2_thermostat/node-meta.json + hash: md5 + md5: 8e5c71386ecd1bfcac2fe33dc1f94711 + size: 48 + params: + params.yaml: + locality_H_ASEMD_2: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/H/ASEMD_2/metrics_dict.csv + hash: md5 + md5: 1c981421bec19551099cb034fccc343c + size: 471 + - 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: fb113e5cf60d5f22fe35e6dac7c22dd0 + 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: 24b65d641f7f020858f8508563c5f146 + size: 381656 + - path: nodes/locality/H/ASEMD_2/velocities_cache.json + hash: md5 + md5: 5a36fe34cd457bb3ec227817e7d04638 + size: 9822 + 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: 689a25bc2dc766074cb3be2d30c87f09 + 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: 4 + 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: e2fcfb81993798818586116e308257fc + 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: 85fe5bd8bc189a2ddf3e216c40bdcaf2 + size: 48 + locality_H_ASEMD_3: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_3 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/H/locality_H_ASEMD_3_checker_list_0/node-meta.json + hash: md5 + md5: 689a25bc2dc766074cb3be2d30c87f09 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_3_constraint_list_0/node-meta.json + hash: md5 + md5: e2fcfb81993798818586116e308257fc + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_3_thermostat/node-meta.json + hash: md5 + md5: 85fe5bd8bc189a2ddf3e216c40bdcaf2 + size: 48 + params: + params.yaml: + locality_H_ASEMD_3: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/H/ASEMD_3/metrics_dict.csv + hash: md5 + md5: 3286f10d57981809b06024f2a855d3e4 + size: 475 + - 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: 2f48641474068ee05826599e57fff8e9 + 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: 9f4831de59a28c55071f2825f463147a + size: 381656 + - path: nodes/locality/H/ASEMD_3/velocities_cache.json + hash: md5 + md5: 689ccb03132bcaf0a496501b8281a806 + size: 9822 + 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: 38f5109a9e63fed89a69d8d21ee94a59 + 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: 5 + 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: 2431f09eedae9e7d8ab00a30a62fc745 + 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: ec60658b6e7e7c5493fd0029e3a2ba64 + size: 48 + locality_H_ASEMD_4: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_4 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/H/locality_H_ASEMD_4_checker_list_0/node-meta.json + hash: md5 + md5: 38f5109a9e63fed89a69d8d21ee94a59 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_4_constraint_list_0/node-meta.json + hash: md5 + md5: 2431f09eedae9e7d8ab00a30a62fc745 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_4_thermostat/node-meta.json + hash: md5 + md5: ec60658b6e7e7c5493fd0029e3a2ba64 + size: 48 + params: + params.yaml: + locality_H_ASEMD_4: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/H/ASEMD_4/metrics_dict.csv + hash: md5 + md5: 106a86bff036adfc4cab549d85bc4824 + size: 473 + - 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: fe131c0a4cb95d65367d8c000ae0348c + 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: b0aa6d1c996c0dc54b2906dd55c6a371 + size: 381656 + - path: nodes/locality/H/ASEMD_4/velocities_cache.json + hash: md5 + md5: df4a2307d89121d1441720e8f831f566 + size: 9822 + 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: 9eb08e41de9e0783b0c725b873bee654 + 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: 6 + 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: 3423af1c4f2245eaf04d089f6a26e2ce + 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: 9ab8c8c6a79248cd4cbeed6831920758 + size: 48 + locality_H_ASEMD_5: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_5 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/H/locality_H_ASEMD_5_checker_list_0/node-meta.json + hash: md5 + md5: 9eb08e41de9e0783b0c725b873bee654 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_5_constraint_list_0/node-meta.json + hash: md5 + md5: 3423af1c4f2245eaf04d089f6a26e2ce + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_5_thermostat/node-meta.json + hash: md5 + md5: 9ab8c8c6a79248cd4cbeed6831920758 + size: 48 + params: + params.yaml: + locality_H_ASEMD_5: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/H/ASEMD_5/metrics_dict.csv + hash: md5 + md5: 0949611add2ef716dd9d9b86ff7365a2 + size: 478 + - 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: 56d1f6cf43989978556e0c2c2de99de4 + 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: 738b5c6274e1dbedae36b320d8914d7f + size: 381656 + - path: nodes/locality/H/ASEMD_5/velocities_cache.json + hash: md5 + md5: fd7cf001b4097a2ebf9909f3f028ae3d + size: 9822 + 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: 6467bc9544fca2160989855a9d5165cb + 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: 7 + 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: 79b0a35e9328b6ee3a0f91c050290539 + 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: 1747044f28f0cac3c73d621c260d5ac9 + size: 48 + locality_H_ASEMD_6: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_6 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/H/locality_H_ASEMD_6_checker_list_0/node-meta.json + hash: md5 + md5: 6467bc9544fca2160989855a9d5165cb + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_6_constraint_list_0/node-meta.json + hash: md5 + md5: 79b0a35e9328b6ee3a0f91c050290539 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_6_thermostat/node-meta.json + hash: md5 + md5: 1747044f28f0cac3c73d621c260d5ac9 + size: 48 + params: + params.yaml: + locality_H_ASEMD_6: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/H/ASEMD_6/metrics_dict.csv + hash: md5 + md5: 1a16ec1ed811f1c308c4296c95a28db3 + size: 476 + - 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: c147173539be95ccb51ba2714cf98613 + 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: c886026267c70bfa2f7bd5843985bd72 + size: 381656 + - path: nodes/locality/H/ASEMD_6/velocities_cache.json + hash: md5 + md5: 4860083d0e047ea2d89f1e6834e15bf0 + size: 9822 + 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: bc9b1c0b564cd3cff9f46071b6dd1dff + 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: 8 + 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: c361a1e5e878ee666ac9eb883500e0bf + 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: 538d26bbe1da4b53657a9f86831ad775 + size: 48 + locality_H_ASEMD_7: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_7 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/H/locality_H_ASEMD_7_checker_list_0/node-meta.json + hash: md5 + md5: bc9b1c0b564cd3cff9f46071b6dd1dff + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_7_constraint_list_0/node-meta.json + hash: md5 + md5: c361a1e5e878ee666ac9eb883500e0bf + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_7_thermostat/node-meta.json + hash: md5 + md5: 538d26bbe1da4b53657a9f86831ad775 + size: 48 + params: + params.yaml: + locality_H_ASEMD_7: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/H/ASEMD_7/metrics_dict.csv + hash: md5 + md5: 1193e1e33365f4e13b5e3705766f4ad6 + size: 471 + - 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: cb5956dff0b6d01afa8a31a45c083ad4 + 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: d18d7310ed76c5be9da38400a81e2739 + size: 381656 + - path: nodes/locality/H/ASEMD_7/velocities_cache.json + hash: md5 + md5: 8485ce9b57549f22415d257d8b88c14b + size: 9822 + 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: a6da8578930ce6e66f27d57646c079c7 + 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: 5a21fbd98049e0b9e479cbe78f7033bb + 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: 56860f0a62421eaa7d52e4729592b02e + size: 48 + locality_H_ASEMD_8: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD_8 + deps: + - path: nodes/AL9/model/EnsembleModel/node-meta.json + hash: md5 + md5: 5e5561c4d3af0d0c0a9315b3af302831 + size: 48 + - path: nodes/AL9/model/EnsembleModel/uuid.json + hash: md5 + md5: 2ac986680fae43060368c6d3677d91a2 + size: 38 + - path: nodes/GeoOpt/ASEGeoOpt/model_outs + hash: md5 + md5: 015e047451eb78b79b9bab2aae26601c.dir + size: 61473654 + nfiles: 7 + - path: nodes/GeoOpt/ASEGeoOpt/node-meta.json + hash: md5 + md5: a59e7ac1bcf7332d67b46e6e1a266769 + size: 48 + - path: nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: e6b9d42af4b89a4b223c285c4a098198 + size: 4115992 + - path: nodes/locality/H/locality_H_ASEMD_8_checker_list_0/node-meta.json + hash: md5 + md5: a6da8578930ce6e66f27d57646c079c7 + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_8_constraint_list_0/node-meta.json + hash: md5 + md5: 5a21fbd98049e0b9e479cbe78f7033bb + size: 48 + - path: nodes/locality/H/locality_H_ASEMD_8_thermostat/node-meta.json + hash: md5 + md5: 56860f0a62421eaa7d52e4729592b02e + size: 48 + params: + params.yaml: + locality_H_ASEMD_8: + data_id: -1 + dump_rate: 1000 + init_temperature: + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 + outs: + - path: nodes/locality/H/ASEMD_8/metrics_dict.csv + hash: md5 + md5: d72e41fcac59bcd92b9444aae2a58de7 + size: 472 + - 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: 1584ef9faedc5fa158e41e7a55846482 + 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: b5d717d585742062cc58b64344ee8861 + size: 381656 + - path: nodes/locality/H/ASEMD_8/velocities_cache.json + hash: md5 + md5: 82defb7f13c56f1aa3796ae060681f44 + size: 9822 + locality_H_CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/H/ASEMD/metrics_dict.csv + hash: md5 + md5: 6941cce0d4d1cc7033e56971fe7f3626 + size: 474 + - 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: 6be1aa071bd66a9cf9a2ca4f7bd48bc2 + 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: 7f93f0027c6c19097f84c1caf0726a02 + size: 381656 + - path: nodes/locality/H/ASEMD/velocities_cache.json + hash: md5 + md5: cecbf5e468c1387d15f191488823eaa3 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/H/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: e9aba6c91ec7c61d2ef9e80a4bc89cab + size: 214448 + - path: nodes/locality/H/CP2KSinglePoint/cp2k + hash: md5 + md5: 9945afa37efd60bf06f0757187181fd1.dir + size: 12707704 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 0c49aaee114cb039642df30b51a23351 + size: 48 + locality_H_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_1 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/H/ASEMD_1/metrics_dict.csv + hash: md5 + md5: 4cb4af55109b75327dea6237ff6f1da8 + size: 469 + - 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: 33b30f918197a79e26e579096d055c80 + 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: e96392df470b3c67e1709e98c21ba683 + size: 381656 + - path: nodes/locality/H/ASEMD_1/velocities_cache.json + hash: md5 + md5: b0dc3a2eeab49180abdf3c3b7d7d4f6e + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/H/CP2KSinglePoint_1/atoms.h5 + hash: md5 + md5: d47e7e3ed0ec80d0ed08d9f19e193fff + size: 214448 + - path: nodes/locality/H/CP2KSinglePoint_1/cp2k + hash: md5 + md5: d43ac6689b7392eae902bbd29aa582ce.dir + size: 12717204 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint_1/node-meta.json + hash: md5 + md5: 1359d11980d9091255020d7fd0a3c38e + size: 48 + locality_H_CP2KSinglePoint_2: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_2 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/H/ASEMD_2/metrics_dict.csv + hash: md5 + md5: 1c981421bec19551099cb034fccc343c + size: 471 + - 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: fb113e5cf60d5f22fe35e6dac7c22dd0 + 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: 24b65d641f7f020858f8508563c5f146 + size: 381656 + - path: nodes/locality/H/ASEMD_2/velocities_cache.json + hash: md5 + md5: 5a36fe34cd457bb3ec227817e7d04638 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/H/CP2KSinglePoint_2/atoms.h5 + hash: md5 + md5: e69d6e2915ac72d12005730672652855 + size: 214448 + - path: nodes/locality/H/CP2KSinglePoint_2/cp2k + hash: md5 + md5: 2d5b98bf353b4834810884e9b409bcd4.dir + size: 12712078 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint_2/node-meta.json + hash: md5 + md5: b4bae611ebe596fa7e67d312563e4dd7 + size: 48 + locality_H_CP2KSinglePoint_3: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_3 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/H/ASEMD_3/metrics_dict.csv + hash: md5 + md5: 3286f10d57981809b06024f2a855d3e4 + size: 475 + - 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: 2f48641474068ee05826599e57fff8e9 + 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: 9f4831de59a28c55071f2825f463147a + size: 381656 + - path: nodes/locality/H/ASEMD_3/velocities_cache.json + hash: md5 + md5: 689ccb03132bcaf0a496501b8281a806 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/H/CP2KSinglePoint_3/atoms.h5 + hash: md5 + md5: 8cf4ce22da019c7da91194b6d9eaac94 + size: 214448 + - path: nodes/locality/H/CP2KSinglePoint_3/cp2k + hash: md5 + md5: 1ee5c0a67f2c1f69aea05f1aa9a147c8.dir + size: 12713476 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint_3/node-meta.json + hash: md5 + md5: b48ba91acc6981c430b5e9215645a44d + size: 48 + locality_H_CP2KSinglePoint_4: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_4 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/H/ASEMD_4/metrics_dict.csv + hash: md5 + md5: 106a86bff036adfc4cab549d85bc4824 + size: 473 + - 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: fe131c0a4cb95d65367d8c000ae0348c + 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: b0aa6d1c996c0dc54b2906dd55c6a371 + size: 381656 + - path: nodes/locality/H/ASEMD_4/velocities_cache.json + hash: md5 + md5: df4a2307d89121d1441720e8f831f566 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/H/CP2KSinglePoint_4/atoms.h5 + hash: md5 + md5: 5202e61a970c61942950c64386e398da + size: 214448 + - path: nodes/locality/H/CP2KSinglePoint_4/cp2k + hash: md5 + md5: d4121868a166cf689145d4653b707b99.dir + size: 12704059 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint_4/node-meta.json + hash: md5 + md5: 92208b33f58d69365c348db127313634 + size: 48 + locality_H_CP2KSinglePoint_5: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_5 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/H/ASEMD_5/metrics_dict.csv + hash: md5 + md5: 0949611add2ef716dd9d9b86ff7365a2 + size: 478 + - 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: 56d1f6cf43989978556e0c2c2de99de4 + 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: 738b5c6274e1dbedae36b320d8914d7f + size: 381656 + - path: nodes/locality/H/ASEMD_5/velocities_cache.json + hash: md5 + md5: fd7cf001b4097a2ebf9909f3f028ae3d + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/H/CP2KSinglePoint_5/atoms.h5 + hash: md5 + md5: 479581b48dbbdef896aafcf7fde892db + size: 214448 + - path: nodes/locality/H/CP2KSinglePoint_5/cp2k + hash: md5 + md5: b3943860d4845921a9be64f8f61d2c26.dir + size: 12701547 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint_5/node-meta.json + hash: md5 + md5: 5810bc82b229b5abeb01ae139fa7add1 + size: 48 + locality_H_CP2KSinglePoint_6: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_6 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/H/ASEMD_6/metrics_dict.csv + hash: md5 + md5: 1a16ec1ed811f1c308c4296c95a28db3 + size: 476 + - 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: c147173539be95ccb51ba2714cf98613 + 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: c886026267c70bfa2f7bd5843985bd72 + size: 381656 + - path: nodes/locality/H/ASEMD_6/velocities_cache.json + hash: md5 + md5: 4860083d0e047ea2d89f1e6834e15bf0 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/H/CP2KSinglePoint_6/atoms.h5 + hash: md5 + md5: 6a6ab063687fead02f3d6da2e49cd155 + size: 214448 + - path: nodes/locality/H/CP2KSinglePoint_6/cp2k + hash: md5 + md5: 869384eb80cf472cde6fd8b1c5634f1a.dir + size: 12704563 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint_6/node-meta.json + hash: md5 + md5: 8802ae1d4ee9fd6b5b5d2888f6ef2aa2 + size: 48 + locality_H_CP2KSinglePoint_7: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_7 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/H/ASEMD_7/metrics_dict.csv + hash: md5 + md5: 1193e1e33365f4e13b5e3705766f4ad6 + size: 471 + - 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: cb5956dff0b6d01afa8a31a45c083ad4 + 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: d18d7310ed76c5be9da38400a81e2739 + size: 381656 + - path: nodes/locality/H/ASEMD_7/velocities_cache.json + hash: md5 + md5: 8485ce9b57549f22415d257d8b88c14b + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/H/CP2KSinglePoint_7/atoms.h5 + hash: md5 + md5: f1160f07df0701f2e3623523cd9b3004 + size: 214448 + - path: nodes/locality/H/CP2KSinglePoint_7/cp2k + hash: md5 + md5: a42c41b5a58fbe644627ed462a2c67cd.dir + size: 12704644 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint_7/node-meta.json + hash: md5 + md5: 7b9799f118f4d7687984ddfbf52af6ef + size: 48 + locality_H_CP2KSinglePoint_8: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_8 + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: dftd3.dat + hash: md5 + md5: 88745bcc951a4bcdccc4d6bcfa78d105 + size: 1959318 + - path: nodes/locality/H/ASEMD_8/metrics_dict.csv + hash: md5 + md5: d72e41fcac59bcd92b9444aae2a58de7 + size: 472 + - 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: 1584ef9faedc5fa158e41e7a55846482 + 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: b5d717d585742062cc58b64344ee8861 + size: 381656 + - path: nodes/locality/H/ASEMD_8/velocities_cache.json + hash: md5 + md5: 82defb7f13c56f1aa3796ae060681f44 + size: 9822 + params: + config/cp2k.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 800 + rel_cutoff: 60 + 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: + becke97: + scale_c: 1.0 + scale_x: 1.0 + vdw_potential: + pair_potential: + type: dftd3(bj) + parameter_file_name: dftd3.dat + reference_functional: B97-3c + r_cutoff: 7.93766 + calculate_c9_term: true + short_range_correction: true + potential_type: pair_potential + charge: 0 + basis_set_file_name: GTH_BASIS_SETS + potential_file_name: GTH_POTENTIALS + subsys: + kind: + N: + basis_set: TZVP-GTH-q5 + potential: GTH-PBE-q5 + C: + basis_set: TZVP-GTH-q4 + potential: GTH-PBE-q4 + H: + basis_set: TZVP-GTH-q1 + potential: GTH-PBE-q1 + B: + basis_set: TZVP-GTH-q3 + potential: GTH-PBE-q3 + F: + basis_set: TZVP-GTH-q7 + potential: GTH-PBE-q7 + outs: + - path: nodes/locality/H/CP2KSinglePoint_8/atoms.h5 + hash: md5 + md5: 9947ba848175e3298234a121ab2c14dd + size: 214448 + - path: nodes/locality/H/CP2KSinglePoint_8/cp2k + hash: md5 + md5: 05dd01a20f8041767b2f1ec3e2d18d8a.dir + size: 12697415 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint_8/node-meta.json + hash: md5 + md5: cde3279469302ec3253e34ea62464199 + size: 48 + locality_H_AnalyseSingleForceSensitivity: + cmd: zntrack run ipsuite.nodes.AnalyseSingleForceSensitivity --name locality_H_AnalyseSingleForceSensitivity + deps: + - path: nodes/locality/H/ASEMD/metrics_dict.csv + hash: md5 + md5: 6941cce0d4d1cc7033e56971fe7f3626 + size: 474 + - 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: 6be1aa071bd66a9cf9a2ca4f7bd48bc2 + 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: 7f93f0027c6c19097f84c1caf0726a02 + size: 381656 + - path: nodes/locality/H/ASEMD/velocities_cache.json + hash: md5 + md5: cecbf5e468c1387d15f191488823eaa3 + size: 9822 + - path: nodes/locality/H/ASEMD_1/metrics_dict.csv + hash: md5 + md5: 4cb4af55109b75327dea6237ff6f1da8 + size: 469 + - 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: 33b30f918197a79e26e579096d055c80 + 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: e96392df470b3c67e1709e98c21ba683 + size: 381656 + - path: nodes/locality/H/ASEMD_1/velocities_cache.json + hash: md5 + md5: b0dc3a2eeab49180abdf3c3b7d7d4f6e + size: 9822 + - path: nodes/locality/H/ASEMD_2/metrics_dict.csv + hash: md5 + md5: 1c981421bec19551099cb034fccc343c + size: 471 + - 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: fb113e5cf60d5f22fe35e6dac7c22dd0 + 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: 24b65d641f7f020858f8508563c5f146 + size: 381656 + - path: nodes/locality/H/ASEMD_2/velocities_cache.json + hash: md5 + md5: 5a36fe34cd457bb3ec227817e7d04638 + size: 9822 + - path: nodes/locality/H/ASEMD_3/metrics_dict.csv + hash: md5 + md5: 3286f10d57981809b06024f2a855d3e4 + size: 475 + - 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: 2f48641474068ee05826599e57fff8e9 + 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: 9f4831de59a28c55071f2825f463147a + size: 381656 + - path: nodes/locality/H/ASEMD_3/velocities_cache.json + hash: md5 + md5: 689ccb03132bcaf0a496501b8281a806 + size: 9822 + - path: nodes/locality/H/ASEMD_4/metrics_dict.csv + hash: md5 + md5: 106a86bff036adfc4cab549d85bc4824 + size: 473 + - 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: fe131c0a4cb95d65367d8c000ae0348c + 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: b0aa6d1c996c0dc54b2906dd55c6a371 + size: 381656 + - path: nodes/locality/H/ASEMD_4/velocities_cache.json + hash: md5 + md5: df4a2307d89121d1441720e8f831f566 + size: 9822 + - path: nodes/locality/H/ASEMD_5/metrics_dict.csv + hash: md5 + md5: 0949611add2ef716dd9d9b86ff7365a2 + size: 478 + - 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: 56d1f6cf43989978556e0c2c2de99de4 + 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: 738b5c6274e1dbedae36b320d8914d7f + size: 381656 + - path: nodes/locality/H/ASEMD_5/velocities_cache.json + hash: md5 + md5: fd7cf001b4097a2ebf9909f3f028ae3d + size: 9822 + - path: nodes/locality/H/ASEMD_6/metrics_dict.csv + hash: md5 + md5: 1a16ec1ed811f1c308c4296c95a28db3 + size: 476 + - 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: c147173539be95ccb51ba2714cf98613 + size: 48 + - path: nodes/locality/H/ASEMD_6/steps_before_stopping.json + hash: md5 + md5: 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path: nodes/locality/H/ASEMD_8/metrics_dict.csv + hash: md5 + md5: d72e41fcac59bcd92b9444aae2a58de7 + size: 472 + - 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: 1584ef9faedc5fa158e41e7a55846482 + 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: b5d717d585742062cc58b64344ee8861 + size: 381656 + - path: nodes/locality/H/ASEMD_8/velocities_cache.json + hash: md5 + md5: 82defb7f13c56f1aa3796ae060681f44 + size: 9822 + - path: nodes/locality/H/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: e9aba6c91ec7c61d2ef9e80a4bc89cab + size: 214448 + - path: nodes/locality/H/CP2KSinglePoint/cp2k + hash: md5 + md5: 9945afa37efd60bf06f0757187181fd1.dir + size: 12707704 + nfiles: 3 + - path: 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size: 12697415 + nfiles: 3 + - path: nodes/locality/H/CP2KSinglePoint_8/node-meta.json + hash: md5 + md5: cde3279469302ec3253e34ea62464199 + size: 48 + params: + params.yaml: + locality_H_AnalyseSingleForceSensitivity: + alpha: 0.05 + outs: + - path: nodes/locality/H/AnalyseSingleForceSensitivity/node-meta.json + hash: md5 + md5: 694c753674aeb658eea8d8ab35a61292 + size: 48 + - path: nodes/locality/H/AnalyseSingleForceSensitivity/sensitivity.csv + hash: md5 + md5: 6a7e17d9bef14ee39121e8c84ec93be2 + size: 413 + - path: nodes/locality/H/AnalyseSingleForceSensitivity/sensitivity.png + hash: md5 + md5: 67241e99826dba3de82ae72593108fd4 + size: 23708 diff --git a/dvc.yaml b/dvc.yaml index 84bbfbe..a6277c9 100644 --- a/dvc.yaml +++ b/dvc.yaml @@ -131,6 +131,46 @@ plots: x_label: epochs y: val_loss y_label: validation loss +- nodes/locality/N/ASEMD/metrics_dict.csv: {} +- nodes/locality/N/ASEMD_1/metrics_dict.csv: {} +- nodes/locality/N/ASEMD_2/metrics_dict.csv: {} +- nodes/locality/N/ASEMD_3/metrics_dict.csv: {} +- nodes/locality/N/ASEMD_4/metrics_dict.csv: {} +- nodes/locality/N/ASEMD_5/metrics_dict.csv: {} +- nodes/locality/N/ASEMD_6/metrics_dict.csv: {} +- nodes/locality/N/ASEMD_7/metrics_dict.csv: {} +- nodes/locality/N/ASEMD_8/metrics_dict.csv: {} +- nodes/locality/N/AnalyseSingleForceSensitivity/sensitivity.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/C/ASEMD_5/metrics_dict.csv: {} +- nodes/locality/C/ASEMD_6/metrics_dict.csv: {} +- nodes/locality/C/ASEMD_7/metrics_dict.csv: {} +- nodes/locality/C/ASEMD_8/metrics_dict.csv: {} +- nodes/locality/C/AnalyseSingleForceSensitivity/sensitivity.csv: {} +- nodes/locality/F/ASEMD/metrics_dict.csv: {} +- nodes/locality/F/ASEMD_1/metrics_dict.csv: {} +- nodes/locality/F/ASEMD_2/metrics_dict.csv: {} +- nodes/locality/F/ASEMD_3/metrics_dict.csv: {} +- nodes/locality/F/ASEMD_4/metrics_dict.csv: {} +- nodes/locality/F/ASEMD_5/metrics_dict.csv: {} +- nodes/locality/F/ASEMD_6/metrics_dict.csv: {} +- nodes/locality/F/ASEMD_7/metrics_dict.csv: {} +- nodes/locality/F/ASEMD_8/metrics_dict.csv: {} +- nodes/locality/F/AnalyseSingleForceSensitivity/sensitivity.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/H/ASEMD_5/metrics_dict.csv: {} +- nodes/locality/H/ASEMD_6/metrics_dict.csv: {} +- nodes/locality/H/ASEMD_7/metrics_dict.csv: {} +- nodes/locality/H/ASEMD_8/metrics_dict.csv: {} +- nodes/locality/H/AnalyseSingleForceSensitivity/sensitivity.csv: {} stages: AL0_model_EnsembleModel: cmd: zntrack run ipsuite.nodes.EnsembleModel --name AL0_model_EnsembleModel @@ -186,7 +226,7 @@ stages: - nodes/AL0/model/MLModel/val_atoms.extxyz params: - AL0_model_MLModel - - config/initial_model_1.yaml: + - config/initial_model_1.yaml: null AL0_model_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL0_model_MLModel_1 deps: @@ -219,7 +259,7 @@ stages: - nodes/AL0/model/MLModel_1/val_atoms.extxyz params: - AL0_model_MLModel_1 - - config/initial_model_2.yaml: + - config/initial_model_2.yaml: null AL0_test_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL0_test_ASEGeoOpt deps: @@ -324,7 +364,7 @@ stages: - nodes/AL0/test/CP2KSinglePoint/atoms.h5 - nodes/AL0/test/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL0_test_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL0_test_ConfigurationSelection deps: @@ -457,7 +497,7 @@ stages: - nodes/AL0/train/CP2KSinglePoint/atoms.h5 - nodes/AL0/train/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL0_train_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL0_train_ConfigurationSelection deps: @@ -552,7 +592,7 @@ stages: - nodes/AL1/model/MLModel/val_atoms.extxyz params: - AL1_model_MLModel - - config/initial_model_1.yaml: + - config/initial_model_1.yaml: null AL1_model_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL1_model_MLModel_1 deps: @@ -597,7 +637,7 @@ stages: - nodes/AL1/model/MLModel_1/val_atoms.extxyz params: - AL1_model_MLModel_1 - - config/initial_model_2.yaml: + - config/initial_model_2.yaml: null AL1_test_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL1_test_ASEGeoOpt deps: @@ -702,7 +742,7 @@ stages: - nodes/AL1/test/CP2KSinglePoint/atoms.h5 - nodes/AL1/test/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL1_test_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL1_test_ConfigurationSelection deps: @@ -835,7 +875,7 @@ stages: - nodes/AL1/train/CP2KSinglePoint/atoms.h5 - nodes/AL1/train/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL1_train_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL1_train_ConfigurationSelection deps: @@ -942,7 +982,7 @@ stages: - nodes/AL2/model/MLModel/val_atoms.extxyz params: - AL2_model_MLModel - - config/initial_model_1.yaml: + - config/initial_model_1.yaml: null AL2_model_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_model_MLModel_1 deps: @@ -999,7 +1039,7 @@ stages: - nodes/AL2/model/MLModel_1/val_atoms.extxyz params: - AL2_model_MLModel_1 - - config/initial_model_2.yaml: + - config/initial_model_2.yaml: null AL2_test_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_test_ASEGeoOpt deps: @@ -1104,7 +1144,7 @@ stages: - nodes/AL2/test/CP2KSinglePoint/atoms.h5 - nodes/AL2/test/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL2_test_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_test_ConfigurationSelection deps: @@ -1237,7 +1277,7 @@ stages: - nodes/AL2/train/CP2KSinglePoint/atoms.h5 - nodes/AL2/train/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL2_train_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_train_ConfigurationSelection deps: @@ -1356,7 +1396,7 @@ stages: - nodes/AL3/model/MLModel/val_atoms.extxyz params: - AL3_model_MLModel - - config/initial_model_1.yaml: + - config/initial_model_1.yaml: null AL3_model_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL3_model_MLModel_1 deps: @@ -1425,7 +1465,7 @@ stages: - nodes/AL3/model/MLModel_1/val_atoms.extxyz params: - AL3_model_MLModel_1 - - config/initial_model_2.yaml: + - config/initial_model_2.yaml: null AL3_test_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL3_test_ASEGeoOpt deps: @@ -1530,7 +1570,7 @@ stages: - nodes/AL3/test/CP2KSinglePoint/atoms.h5 - nodes/AL3/test/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL3_test_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL3_test_ConfigurationSelection deps: @@ -1663,7 +1703,7 @@ stages: - nodes/AL3/train/CP2KSinglePoint/atoms.h5 - nodes/AL3/train/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL3_train_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL3_train_ConfigurationSelection deps: @@ -1794,7 +1834,7 @@ stages: - nodes/AL4/model/MLModel/val_atoms.extxyz params: - AL4_model_MLModel - - config/initial_model_1.yaml: + - config/initial_model_1.yaml: null AL4_model_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL4_model_MLModel_1 deps: @@ -1875,7 +1915,7 @@ stages: - nodes/AL4/model/MLModel_1/val_atoms.extxyz params: - AL4_model_MLModel_1 - - config/initial_model_2.yaml: + - config/initial_model_2.yaml: null AL4_test_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL4_test_ASEGeoOpt deps: @@ -1980,7 +2020,7 @@ stages: - nodes/AL4/test/CP2KSinglePoint/atoms.h5 - nodes/AL4/test/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL4_test_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL4_test_ConfigurationSelection deps: @@ -2113,7 +2153,7 @@ stages: - nodes/AL4/train/CP2KSinglePoint/atoms.h5 - nodes/AL4/train/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL4_train_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL4_train_ConfigurationSelection deps: @@ -2256,7 +2296,7 @@ stages: - nodes/AL5/model/MLModel/val_atoms.extxyz params: - AL5_model_MLModel - - config/initial_model_1.yaml: + - config/initial_model_1.yaml: null AL5_model_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL5_model_MLModel_1 deps: @@ -2349,7 +2389,7 @@ stages: - nodes/AL5/model/MLModel_1/val_atoms.extxyz params: - AL5_model_MLModel_1 - - config/initial_model_2.yaml: + - config/initial_model_2.yaml: null AL5_test_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL5_test_ASEGeoOpt deps: @@ -2476,7 +2516,7 @@ stages: - nodes/AL5/test/CP2KSinglePoint/atoms.h5 - nodes/AL5/test/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL5_test_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL5_test_ConfigurationSelection deps: @@ -2631,7 +2671,7 @@ stages: - nodes/AL5/train/CP2KSinglePoint/atoms.h5 - nodes/AL5/train/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL5_train_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL5_train_ConfigurationSelection deps: @@ -2786,7 +2826,7 @@ stages: - nodes/AL6/model/MLModel/val_atoms.extxyz params: - AL6_model_MLModel - - config/initial_model_1.yaml: + - config/initial_model_1.yaml: null AL6_model_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL6_model_MLModel_1 deps: @@ -2891,7 +2931,7 @@ stages: - nodes/AL6/model/MLModel_1/val_atoms.extxyz params: - AL6_model_MLModel_1 - - config/initial_model_2.yaml: + - config/initial_model_2.yaml: null AL6_test_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL6_test_ASEGeoOpt deps: @@ -3018,7 +3058,7 @@ stages: - nodes/AL6/test/CP2KSinglePoint/atoms.h5 - nodes/AL6/test/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL6_test_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL6_test_ConfigurationSelection deps: @@ -3173,7 +3213,7 @@ stages: - nodes/AL6/train/CP2KSinglePoint/atoms.h5 - nodes/AL6/train/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL6_train_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL6_train_ConfigurationSelection deps: @@ -3340,7 +3380,7 @@ stages: - nodes/AL7/model/MLModel/val_atoms.extxyz params: - AL7_model_MLModel - - config/initial_model_1.yaml: + - config/initial_model_1.yaml: null AL7_model_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL7_model_MLModel_1 deps: @@ -3457,7 +3497,7 @@ stages: - nodes/AL7/model/MLModel_1/val_atoms.extxyz params: - AL7_model_MLModel_1 - - config/initial_model_2.yaml: + - config/initial_model_2.yaml: null AL7_test_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL7_test_ASEGeoOpt deps: @@ -3584,7 +3624,7 @@ stages: - nodes/AL7/test/CP2KSinglePoint/atoms.h5 - nodes/AL7/test/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL7_test_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL7_test_ConfigurationSelection deps: @@ -3739,7 +3779,7 @@ stages: - nodes/AL7/train/CP2KSinglePoint/atoms.h5 - nodes/AL7/train/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL7_train_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL7_train_ConfigurationSelection deps: @@ -3918,7 +3958,7 @@ stages: - nodes/AL8/model/MLModel/val_atoms.extxyz params: - AL8_model_MLModel - - config/initial_model_1.yaml: + - config/initial_model_1.yaml: null AL8_model_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL8_model_MLModel_1 deps: @@ -4047,7 +4087,7 @@ stages: - nodes/AL8/model/MLModel_1/val_atoms.extxyz params: - AL8_model_MLModel_1 - - config/initial_model_2.yaml: + - config/initial_model_2.yaml: null AL8_test_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL8_test_ASEGeoOpt deps: @@ -4174,7 +4214,7 @@ stages: - nodes/AL8/test/CP2KSinglePoint/atoms.h5 - nodes/AL8/test/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL8_test_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL8_test_ConfigurationSelection deps: @@ -4329,7 +4369,7 @@ stages: - nodes/AL8/train/CP2KSinglePoint/atoms.h5 - nodes/AL8/train/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL8_train_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL8_train_ConfigurationSelection deps: @@ -4358,6 +4398,28 @@ stages: - nodes/AL8/train/ConfigurationSelection_1/selected_configurations.json params: - AL8_train_ConfigurationSelection_1 + AL9_model_EnsembleModel: + cmd: zntrack run ipsuite.nodes.EnsembleModel --name AL9_model_EnsembleModel + deps: + - nodes/AL9/model/MLModel/apax_model + - nodes/AL9/model/MLModel/log.csv + - nodes/AL9/model/MLModel/metrics.json + - nodes/AL9/model/MLModel/node-meta.json + - nodes/AL9/model/MLModel/train.log + - nodes/AL9/model/MLModel/train_atoms.extxyz + - nodes/AL9/model/MLModel/val_atoms.extxyz + - nodes/AL9/model/MLModel_1/apax_model + - nodes/AL9/model/MLModel_1/log.csv + - nodes/AL9/model/MLModel_1/metrics.json + - nodes/AL9/model/MLModel_1/node-meta.json + - nodes/AL9/model/MLModel_1/train.log + - nodes/AL9/model/MLModel_1/train_atoms.extxyz + - nodes/AL9/model/MLModel_1/val_atoms.extxyz + metrics: + - nodes/AL9/model/EnsembleModel/node-meta.json: + cache: false + outs: + - nodes/AL9/model/EnsembleModel/uuid.json AL9_model_MLModel: cmd: zntrack run ipsuite.nodes.Apax --name AL9_model_MLModel deps: @@ -4498,7 +4560,7 @@ stages: - nodes/AL9/model/MLModel/val_atoms.extxyz params: - AL9_model_MLModel - - config/initial_model_1.yaml: + - config/initial_model_1.yaml: null AL9_model_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL9_model_MLModel_1 deps: @@ -4639,7 +4701,7 @@ stages: - nodes/AL9/model/MLModel_1/val_atoms.extxyz params: - AL9_model_MLModel_1 - - config/initial_model_2.yaml: + - config/initial_model_2.yaml: null AL9_test_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL9_test_ASEGeoOpt deps: @@ -4766,7 +4828,7 @@ stages: - nodes/AL9/test/CP2KSinglePoint/atoms.h5 - nodes/AL9/test/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL9_test_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL9_test_ConfigurationSelection deps: @@ -4921,7 +4983,7 @@ stages: - nodes/AL9/train/CP2KSinglePoint/atoms.h5 - nodes/AL9/train/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null AL9_train_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL9_train_ConfigurationSelection deps: @@ -4983,7 +5045,7 @@ stages: - nodes/GeoOpt/CP2KSinglePoint/atoms.h5 - nodes/GeoOpt/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null GeoOpt_Packmol: cmd: zntrack run ipsuite.nodes.Packmol --name GeoOpt_Packmol deps: @@ -5050,7 +5112,7 @@ stages: - nodes/bootstrap/CP2KSinglePoint/atoms.h5 - nodes/bootstrap/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null bootstrap_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name bootstrap_CP2KSinglePoint_1 deps: @@ -5066,7 +5128,7 @@ stages: - nodes/bootstrap/CP2KSinglePoint_1/atoms.h5 - nodes/bootstrap/CP2KSinglePoint_1/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null bootstrap_CP2KSinglePoint_2: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name bootstrap_CP2KSinglePoint_2 deps: @@ -5082,7 +5144,7 @@ stages: - nodes/bootstrap/CP2KSinglePoint_2/atoms.h5 - nodes/bootstrap/CP2KSinglePoint_2/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null bootstrap_RattleAtoms: cmd: zntrack run ipsuite.nodes.RattleAtoms --name bootstrap_RattleAtoms deps: @@ -5208,7 +5270,7 @@ stages: - nodes/initial_model/MLModel/val_atoms.extxyz params: - initial_model_MLModel - - config/initial_model_1.yaml: + - config/initial_model_1.yaml: null initial_model_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name initial_model_MLModel_1 deps: @@ -5229,7 +5291,7 @@ stages: - nodes/initial_model/MLModel_1/val_atoms.extxyz params: - initial_model_MLModel_1 - - config/initial_model_2.yaml: + - config/initial_model_2.yaml: null initial_model_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name initial_model_Prediction deps: @@ -5269,124 +5331,3098 @@ stages: - nodes/initial_model/PredictionMetrics/stress_deviatoric_df.csv - nodes/initial_model/PredictionMetrics/stress_df.csv - nodes/initial_model/PredictionMetrics/stress_hydrostatic_df.csv - AL9_model_EnsembleModel: - cmd: zntrack run ipsuite.nodes.EnsembleModel --name AL9_model_EnsembleModel + locality_C_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_C_ASEMD deps: - - nodes/AL9/model/MLModel/apax_model - - nodes/AL9/model/MLModel/log.csv - - nodes/AL9/model/MLModel/metrics.json - - nodes/AL9/model/MLModel/node-meta.json - - nodes/AL9/model/MLModel/train.log - - nodes/AL9/model/MLModel/train_atoms.extxyz - - nodes/AL9/model/MLModel/val_atoms.extxyz - - nodes/AL9/model/MLModel_1/apax_model - - nodes/AL9/model/MLModel_1/log.csv - - nodes/AL9/model/MLModel_1/metrics.json - - nodes/AL9/model/MLModel_1/node-meta.json - - nodes/AL9/model/MLModel_1/train.log - - nodes/AL9/model/MLModel_1/train_atoms.extxyz - - nodes/AL9/model/MLModel_1/val_atoms.extxyz + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/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/AL9/model/EnsembleModel/node-meta.json - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/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/AL9/model/EnsembleModel/node-meta.json: + - nodes/locality/C/ASEMD_1/node-meta.json: cache: false - metrics_Prediction: - cmd: zntrack run ipsuite.nodes.Prediction --name metrics_Prediction + - 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/AL0/test/ASEGeoOpt_1/model_outs - - nodes/AL0/test/ASEGeoOpt_1/node-meta.json - - nodes/AL0/test/ASEGeoOpt_1/trajectory.h5 - - nodes/AL0/test/CP2KSinglePoint/atoms.h5 - - nodes/AL0/test/CP2KSinglePoint/cp2k - - nodes/AL0/test/CP2KSinglePoint/node-meta.json - - nodes/AL1/test/ASEGeoOpt_1/model_outs - - nodes/AL1/test/ASEGeoOpt_1/node-meta.json - - nodes/AL1/test/ASEGeoOpt_1/trajectory.h5 - - nodes/AL1/test/CP2KSinglePoint/atoms.h5 - - nodes/AL1/test/CP2KSinglePoint/cp2k - - nodes/AL1/test/CP2KSinglePoint/node-meta.json - - nodes/AL2/test/ASEGeoOpt_1/model_outs - - nodes/AL2/test/ASEGeoOpt_1/node-meta.json - - nodes/AL2/test/ASEGeoOpt_1/trajectory.h5 - - nodes/AL2/test/CP2KSinglePoint/atoms.h5 - - nodes/AL2/test/CP2KSinglePoint/cp2k - - nodes/AL2/test/CP2KSinglePoint/node-meta.json - - nodes/AL3/test/ASEGeoOpt_1/model_outs - - nodes/AL3/test/ASEGeoOpt_1/node-meta.json - - nodes/AL3/test/ASEGeoOpt_1/trajectory.h5 - - nodes/AL3/test/CP2KSinglePoint/atoms.h5 - - nodes/AL3/test/CP2KSinglePoint/cp2k - - nodes/AL3/test/CP2KSinglePoint/node-meta.json - - nodes/AL4/test/ASEGeoOpt_1/model_outs - - nodes/AL4/test/ASEGeoOpt_1/node-meta.json - - nodes/AL4/test/ASEGeoOpt_1/trajectory.h5 - - nodes/AL4/test/CP2KSinglePoint/atoms.h5 - - nodes/AL4/test/CP2KSinglePoint/cp2k - - nodes/AL4/test/CP2KSinglePoint/node-meta.json - - nodes/AL5/test/ASEGeoOpt_1/model_outs - - nodes/AL5/test/ASEGeoOpt_1/node-meta.json - - nodes/AL5/test/ASEGeoOpt_1/trajectory.h5 - - nodes/AL5/test/CP2KSinglePoint/atoms.h5 - - nodes/AL5/test/CP2KSinglePoint/cp2k - - nodes/AL5/test/CP2KSinglePoint/node-meta.json - - nodes/AL6/test/ASEGeoOpt_1/model_outs - - nodes/AL6/test/ASEGeoOpt_1/node-meta.json - - nodes/AL6/test/ASEGeoOpt_1/trajectory.h5 - - nodes/AL6/test/CP2KSinglePoint/atoms.h5 - - nodes/AL6/test/CP2KSinglePoint/cp2k - - nodes/AL6/test/CP2KSinglePoint/node-meta.json - - nodes/AL7/test/ASEGeoOpt_1/model_outs - - nodes/AL7/test/ASEGeoOpt_1/node-meta.json - - nodes/AL7/test/ASEGeoOpt_1/trajectory.h5 - - nodes/AL7/test/CP2KSinglePoint/atoms.h5 - - nodes/AL7/test/CP2KSinglePoint/cp2k - - nodes/AL7/test/CP2KSinglePoint/node-meta.json - - nodes/AL8/test/ASEGeoOpt_1/model_outs - - nodes/AL8/test/ASEGeoOpt_1/node-meta.json - - nodes/AL8/test/ASEGeoOpt_1/trajectory.h5 - - nodes/AL8/test/CP2KSinglePoint/atoms.h5 - - nodes/AL8/test/CP2KSinglePoint/cp2k - - nodes/AL8/test/CP2KSinglePoint/node-meta.json - nodes/AL9/model/EnsembleModel/node-meta.json - nodes/AL9/model/EnsembleModel/uuid.json - - nodes/AL9/test/ASEGeoOpt_1/model_outs - - nodes/AL9/test/ASEGeoOpt_1/node-meta.json - - nodes/AL9/test/ASEGeoOpt_1/trajectory.h5 - - nodes/AL9/test/CP2KSinglePoint/atoms.h5 - - nodes/AL9/test/CP2KSinglePoint/cp2k - - nodes/AL9/test/CP2KSinglePoint/node-meta.json - - nodes/initial_model/ConfigurationSelection/node-meta.json - - nodes/initial_model/ConfigurationSelection/selected_configurations.json - - nodes/initial_model/ConfigurationSelection_2/node-meta.json - - nodes/initial_model/ConfigurationSelection_2/selected_configurations.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/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/metrics/Prediction/atoms.h5 + - 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/metrics/Prediction/node-meta.json: + - nodes/locality/C/locality_C_ASEMD_2_checker_list_0/node-meta.json: cache: false - metrics_PredictionMetrics: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name metrics_PredictionMetrics + 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/metrics/Prediction/atoms.h5 - - nodes/metrics/Prediction/node-meta.json + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/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/metrics/PredictionMetrics/energy_df.csv - - nodes/metrics/PredictionMetrics/forces_df.csv - - nodes/metrics/PredictionMetrics/plots - - nodes/metrics/PredictionMetrics/stress_deviatoric_df.csv - - nodes/metrics/PredictionMetrics/stress_df.csv - - nodes/metrics/PredictionMetrics/stress_hydrostatic_df.csv + - 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/metrics/PredictionMetrics/deviat_stress.json: + - nodes/locality/C/locality_C_ASEMD_3_checker_list_0/node-meta.json: cache: false - - nodes/metrics/PredictionMetrics/energy.json: + 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 - - nodes/metrics/PredictionMetrics/forces.json: + 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 - - nodes/metrics/PredictionMetrics/hydro_stress.json: + 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/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/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/metrics/PredictionMetrics/node-meta.json: + - nodes/locality/C/ASEMD_4/steps_before_stopping.json: cache: false - - nodes/metrics/PredictionMetrics/stress.json: + 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/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/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/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/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/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/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/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/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.nodes.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/atoms.h5 + - nodes/locality/C/CP2KSinglePoint/cp2k + - nodes/locality/C/CP2KSinglePoint/node-meta.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 + 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: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - 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/CP2KSinglePoint/node-meta.json: + cache: false + outs: + - nodes/locality/C/CP2KSinglePoint/atoms.h5 + - nodes/locality/C/CP2KSinglePoint/cp2k + params: + - config/cp2k.yaml: null + locality_C_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_1 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - 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/CP2KSinglePoint_1/node-meta.json: + cache: false + outs: + - nodes/locality/C/CP2KSinglePoint_1/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_1/cp2k + params: + - config/cp2k.yaml: null + locality_C_CP2KSinglePoint_2: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_2 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - 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/CP2KSinglePoint_2/node-meta.json: + cache: false + outs: + - nodes/locality/C/CP2KSinglePoint_2/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_2/cp2k + params: + - config/cp2k.yaml: null + locality_C_CP2KSinglePoint_3: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_3 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - 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/CP2KSinglePoint_3/node-meta.json: + cache: false + outs: + - nodes/locality/C/CP2KSinglePoint_3/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_3/cp2k + params: + - config/cp2k.yaml: null + locality_C_CP2KSinglePoint_4: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_4 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - 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/CP2KSinglePoint_4/node-meta.json: + cache: false + outs: + - nodes/locality/C/CP2KSinglePoint_4/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_4/cp2k + params: + - config/cp2k.yaml: null + locality_C_CP2KSinglePoint_5: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_5 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - 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/CP2KSinglePoint_5/node-meta.json: + cache: false + outs: + - nodes/locality/C/CP2KSinglePoint_5/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_5/cp2k + params: + - config/cp2k.yaml: null + locality_C_CP2KSinglePoint_6: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_6 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - 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/CP2KSinglePoint_6/node-meta.json: + cache: false + outs: + - nodes/locality/C/CP2KSinglePoint_6/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_6/cp2k + params: + - config/cp2k.yaml: null + locality_C_CP2KSinglePoint_7: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_7 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - 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/CP2KSinglePoint_7/node-meta.json: + cache: false + outs: + - nodes/locality/C/CP2KSinglePoint_7/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_7/cp2k + params: + - config/cp2k.yaml: null + locality_C_CP2KSinglePoint_8: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_C_CP2KSinglePoint_8 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - 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/CP2KSinglePoint_8/node-meta.json: + cache: false + outs: + - nodes/locality/C/CP2KSinglePoint_8/atoms.h5 + - nodes/locality/C/CP2KSinglePoint_8/cp2k + params: + - config/cp2k.yaml: null + locality_F_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_F_ASEMD + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + - nodes/locality/F/locality_F_ASEMD_checker_list_0/node-meta.json + - nodes/locality/F/locality_F_ASEMD_constraint_list_0/node-meta.json + - nodes/locality/F/locality_F_ASEMD_thermostat/node-meta.json + metrics: + - nodes/locality/F/ASEMD/node-meta.json: + cache: false + - nodes/locality/F/ASEMD/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/F/ASEMD/metrics_dict.csv + - nodes/locality/F/ASEMD/model + - nodes/locality/F/ASEMD/trajectory.h5 + - nodes/locality/F/ASEMD/velocities_cache.json + params: + - locality_F_ASEMD + locality_F_ASEMD_1: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_F_ASEMD_1 + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + - nodes/locality/F/locality_F_ASEMD_1_checker_list_0/node-meta.json + - nodes/locality/F/locality_F_ASEMD_1_constraint_list_0/node-meta.json + - nodes/locality/F/locality_F_ASEMD_1_thermostat/node-meta.json + metrics: + - nodes/locality/F/ASEMD_1/node-meta.json: + cache: false + - nodes/locality/F/ASEMD_1/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/F/ASEMD_1/metrics_dict.csv + - nodes/locality/F/ASEMD_1/model + - nodes/locality/F/ASEMD_1/trajectory.h5 + - nodes/locality/F/ASEMD_1/velocities_cache.json + params: + - locality_F_ASEMD_1 + locality_F_ASEMD_1_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_F_ASEMD_1_checker_list_0 + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_1_checker_list_0/node-meta.json: + cache: false + params: + - locality_F_ASEMD_1_checker_list_0 + - zntrack.json: + - locality_F_ASEMD_1.checker_list + locality_F_ASEMD_1_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_F_ASEMD_1_constraint_list_0 + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_1_constraint_list_0/node-meta.json: + cache: false + params: + - locality_F_ASEMD_1_constraint_list_0 + - zntrack.json: + - locality_F_ASEMD_1.constraint_list + locality_F_ASEMD_1_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_F_ASEMD_1_thermostat + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_1_thermostat/node-meta.json: + cache: false + params: + - locality_F_ASEMD_1_thermostat + - zntrack.json: + - locality_F_ASEMD_1.thermostat + locality_F_ASEMD_2: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_F_ASEMD_2 + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + - nodes/locality/F/locality_F_ASEMD_2_checker_list_0/node-meta.json + - nodes/locality/F/locality_F_ASEMD_2_constraint_list_0/node-meta.json + - nodes/locality/F/locality_F_ASEMD_2_thermostat/node-meta.json + metrics: + - nodes/locality/F/ASEMD_2/node-meta.json: + cache: false + - nodes/locality/F/ASEMD_2/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/F/ASEMD_2/metrics_dict.csv + - nodes/locality/F/ASEMD_2/model + - nodes/locality/F/ASEMD_2/trajectory.h5 + - nodes/locality/F/ASEMD_2/velocities_cache.json + params: + - locality_F_ASEMD_2 + locality_F_ASEMD_2_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_F_ASEMD_2_checker_list_0 + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_2_checker_list_0/node-meta.json: + cache: false + params: + - locality_F_ASEMD_2_checker_list_0 + - zntrack.json: + - locality_F_ASEMD_2.checker_list + locality_F_ASEMD_2_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_F_ASEMD_2_constraint_list_0 + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_2_constraint_list_0/node-meta.json: + cache: false + params: + - locality_F_ASEMD_2_constraint_list_0 + - zntrack.json: + - locality_F_ASEMD_2.constraint_list + locality_F_ASEMD_2_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_F_ASEMD_2_thermostat + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_2_thermostat/node-meta.json: + cache: false + params: + - locality_F_ASEMD_2_thermostat + - zntrack.json: + - locality_F_ASEMD_2.thermostat + locality_F_ASEMD_3: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_F_ASEMD_3 + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + - nodes/locality/F/locality_F_ASEMD_3_checker_list_0/node-meta.json + - nodes/locality/F/locality_F_ASEMD_3_constraint_list_0/node-meta.json + - nodes/locality/F/locality_F_ASEMD_3_thermostat/node-meta.json + metrics: + - nodes/locality/F/ASEMD_3/node-meta.json: + cache: false + - nodes/locality/F/ASEMD_3/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/F/ASEMD_3/metrics_dict.csv + - nodes/locality/F/ASEMD_3/model + - nodes/locality/F/ASEMD_3/trajectory.h5 + - nodes/locality/F/ASEMD_3/velocities_cache.json + params: + - locality_F_ASEMD_3 + locality_F_ASEMD_3_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_F_ASEMD_3_checker_list_0 + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_3_checker_list_0/node-meta.json: + cache: false + params: + - locality_F_ASEMD_3_checker_list_0 + - zntrack.json: + - locality_F_ASEMD_3.checker_list + locality_F_ASEMD_3_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_F_ASEMD_3_constraint_list_0 + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_3_constraint_list_0/node-meta.json: + cache: false + params: + - locality_F_ASEMD_3_constraint_list_0 + - zntrack.json: + - locality_F_ASEMD_3.constraint_list + locality_F_ASEMD_3_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_F_ASEMD_3_thermostat + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_3_thermostat/node-meta.json: + cache: false + params: + - locality_F_ASEMD_3_thermostat + - zntrack.json: + - locality_F_ASEMD_3.thermostat + locality_F_ASEMD_4: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_F_ASEMD_4 + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + - nodes/locality/F/locality_F_ASEMD_4_checker_list_0/node-meta.json + - nodes/locality/F/locality_F_ASEMD_4_constraint_list_0/node-meta.json + - nodes/locality/F/locality_F_ASEMD_4_thermostat/node-meta.json + metrics: + - nodes/locality/F/ASEMD_4/node-meta.json: + cache: false + - nodes/locality/F/ASEMD_4/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/F/ASEMD_4/metrics_dict.csv + - nodes/locality/F/ASEMD_4/model + - nodes/locality/F/ASEMD_4/trajectory.h5 + - nodes/locality/F/ASEMD_4/velocities_cache.json + params: + - locality_F_ASEMD_4 + locality_F_ASEMD_4_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_F_ASEMD_4_checker_list_0 + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_4_checker_list_0/node-meta.json: + cache: false + params: + - locality_F_ASEMD_4_checker_list_0 + - zntrack.json: + - locality_F_ASEMD_4.checker_list + locality_F_ASEMD_4_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_F_ASEMD_4_constraint_list_0 + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_4_constraint_list_0/node-meta.json: + cache: false + params: + - locality_F_ASEMD_4_constraint_list_0 + - zntrack.json: + - locality_F_ASEMD_4.constraint_list + locality_F_ASEMD_4_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_F_ASEMD_4_thermostat + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_4_thermostat/node-meta.json: + cache: false + params: + - locality_F_ASEMD_4_thermostat + - zntrack.json: + - locality_F_ASEMD_4.thermostat + locality_F_ASEMD_5: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_F_ASEMD_5 + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + - nodes/locality/F/locality_F_ASEMD_5_checker_list_0/node-meta.json + - nodes/locality/F/locality_F_ASEMD_5_constraint_list_0/node-meta.json + - nodes/locality/F/locality_F_ASEMD_5_thermostat/node-meta.json + metrics: + - nodes/locality/F/ASEMD_5/node-meta.json: + cache: false + - nodes/locality/F/ASEMD_5/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/F/ASEMD_5/metrics_dict.csv + - nodes/locality/F/ASEMD_5/model + - nodes/locality/F/ASEMD_5/trajectory.h5 + - nodes/locality/F/ASEMD_5/velocities_cache.json + params: + - locality_F_ASEMD_5 + locality_F_ASEMD_5_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_F_ASEMD_5_checker_list_0 + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_5_checker_list_0/node-meta.json: + cache: false + params: + - locality_F_ASEMD_5_checker_list_0 + - zntrack.json: + - locality_F_ASEMD_5.checker_list + locality_F_ASEMD_5_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_F_ASEMD_5_constraint_list_0 + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_5_constraint_list_0/node-meta.json: + cache: false + params: + - locality_F_ASEMD_5_constraint_list_0 + - zntrack.json: + - locality_F_ASEMD_5.constraint_list + locality_F_ASEMD_5_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_F_ASEMD_5_thermostat + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_5_thermostat/node-meta.json: + cache: false + params: + - locality_F_ASEMD_5_thermostat + - zntrack.json: + - locality_F_ASEMD_5.thermostat + locality_F_ASEMD_6: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_F_ASEMD_6 + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + - nodes/locality/F/locality_F_ASEMD_6_checker_list_0/node-meta.json + - nodes/locality/F/locality_F_ASEMD_6_constraint_list_0/node-meta.json + - nodes/locality/F/locality_F_ASEMD_6_thermostat/node-meta.json + metrics: + - nodes/locality/F/ASEMD_6/node-meta.json: + cache: false + - nodes/locality/F/ASEMD_6/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/F/ASEMD_6/metrics_dict.csv + - nodes/locality/F/ASEMD_6/model + - nodes/locality/F/ASEMD_6/trajectory.h5 + - nodes/locality/F/ASEMD_6/velocities_cache.json + params: + - locality_F_ASEMD_6 + locality_F_ASEMD_6_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_F_ASEMD_6_checker_list_0 + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_6_checker_list_0/node-meta.json: + cache: false + params: + - locality_F_ASEMD_6_checker_list_0 + - zntrack.json: + - locality_F_ASEMD_6.checker_list + locality_F_ASEMD_6_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_F_ASEMD_6_constraint_list_0 + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_6_constraint_list_0/node-meta.json: + cache: false + params: + - locality_F_ASEMD_6_constraint_list_0 + - zntrack.json: + - locality_F_ASEMD_6.constraint_list + locality_F_ASEMD_6_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_F_ASEMD_6_thermostat + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_6_thermostat/node-meta.json: + cache: false + params: + - locality_F_ASEMD_6_thermostat + - zntrack.json: + - locality_F_ASEMD_6.thermostat + locality_F_ASEMD_7: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_F_ASEMD_7 + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + - nodes/locality/F/locality_F_ASEMD_7_checker_list_0/node-meta.json + - nodes/locality/F/locality_F_ASEMD_7_constraint_list_0/node-meta.json + - nodes/locality/F/locality_F_ASEMD_7_thermostat/node-meta.json + metrics: + - nodes/locality/F/ASEMD_7/node-meta.json: + cache: false + - nodes/locality/F/ASEMD_7/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/F/ASEMD_7/metrics_dict.csv + - nodes/locality/F/ASEMD_7/model + - nodes/locality/F/ASEMD_7/trajectory.h5 + - nodes/locality/F/ASEMD_7/velocities_cache.json + params: + - locality_F_ASEMD_7 + locality_F_ASEMD_7_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_F_ASEMD_7_checker_list_0 + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_7_checker_list_0/node-meta.json: + cache: false + params: + - locality_F_ASEMD_7_checker_list_0 + - zntrack.json: + - locality_F_ASEMD_7.checker_list + locality_F_ASEMD_7_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_F_ASEMD_7_constraint_list_0 + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_7_constraint_list_0/node-meta.json: + cache: false + params: + - locality_F_ASEMD_7_constraint_list_0 + - zntrack.json: + - locality_F_ASEMD_7.constraint_list + locality_F_ASEMD_7_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_F_ASEMD_7_thermostat + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_7_thermostat/node-meta.json: + cache: false + params: + - locality_F_ASEMD_7_thermostat + - zntrack.json: + - locality_F_ASEMD_7.thermostat + locality_F_ASEMD_8: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_F_ASEMD_8 + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + - nodes/locality/F/locality_F_ASEMD_8_checker_list_0/node-meta.json + - nodes/locality/F/locality_F_ASEMD_8_constraint_list_0/node-meta.json + - nodes/locality/F/locality_F_ASEMD_8_thermostat/node-meta.json + metrics: + - nodes/locality/F/ASEMD_8/node-meta.json: + cache: false + - nodes/locality/F/ASEMD_8/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/F/ASEMD_8/metrics_dict.csv + - nodes/locality/F/ASEMD_8/model + - nodes/locality/F/ASEMD_8/trajectory.h5 + - nodes/locality/F/ASEMD_8/velocities_cache.json + params: + - locality_F_ASEMD_8 + locality_F_ASEMD_8_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_F_ASEMD_8_checker_list_0 + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_8_checker_list_0/node-meta.json: + cache: false + params: + - locality_F_ASEMD_8_checker_list_0 + - zntrack.json: + - locality_F_ASEMD_8.checker_list + locality_F_ASEMD_8_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_F_ASEMD_8_constraint_list_0 + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_8_constraint_list_0/node-meta.json: + cache: false + params: + - locality_F_ASEMD_8_constraint_list_0 + - zntrack.json: + - locality_F_ASEMD_8.constraint_list + locality_F_ASEMD_8_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_F_ASEMD_8_thermostat + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_8_thermostat/node-meta.json: + cache: false + params: + - locality_F_ASEMD_8_thermostat + - zntrack.json: + - locality_F_ASEMD_8.thermostat + locality_F_ASEMD_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_F_ASEMD_checker_list_0 + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_checker_list_0/node-meta.json: + cache: false + params: + - locality_F_ASEMD_checker_list_0 + - zntrack.json: + - locality_F_ASEMD.checker_list + locality_F_ASEMD_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_F_ASEMD_constraint_list_0 + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_constraint_list_0/node-meta.json: + cache: false + params: + - locality_F_ASEMD_constraint_list_0 + - zntrack.json: + - locality_F_ASEMD.constraint_list + locality_F_ASEMD_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_F_ASEMD_thermostat + --meta-only + metrics: + - nodes/locality/F/locality_F_ASEMD_thermostat/node-meta.json: + cache: false + params: + - locality_F_ASEMD_thermostat + - zntrack.json: + - locality_F_ASEMD.thermostat + locality_F_AnalyseSingleForceSensitivity: + cmd: zntrack run ipsuite.nodes.AnalyseSingleForceSensitivity --name locality_F_AnalyseSingleForceSensitivity + deps: + - nodes/locality/F/ASEMD/metrics_dict.csv + - nodes/locality/F/ASEMD/model + - nodes/locality/F/ASEMD/node-meta.json + - nodes/locality/F/ASEMD/steps_before_stopping.json + - nodes/locality/F/ASEMD/trajectory.h5 + - nodes/locality/F/ASEMD/velocities_cache.json + - nodes/locality/F/ASEMD_1/metrics_dict.csv + - nodes/locality/F/ASEMD_1/model + - nodes/locality/F/ASEMD_1/node-meta.json + - nodes/locality/F/ASEMD_1/steps_before_stopping.json + - nodes/locality/F/ASEMD_1/trajectory.h5 + - nodes/locality/F/ASEMD_1/velocities_cache.json + - nodes/locality/F/ASEMD_2/metrics_dict.csv + - nodes/locality/F/ASEMD_2/model + - nodes/locality/F/ASEMD_2/node-meta.json + - nodes/locality/F/ASEMD_2/steps_before_stopping.json + - nodes/locality/F/ASEMD_2/trajectory.h5 + - nodes/locality/F/ASEMD_2/velocities_cache.json + - nodes/locality/F/ASEMD_3/metrics_dict.csv + - nodes/locality/F/ASEMD_3/model + - nodes/locality/F/ASEMD_3/node-meta.json + - nodes/locality/F/ASEMD_3/steps_before_stopping.json + - nodes/locality/F/ASEMD_3/trajectory.h5 + - nodes/locality/F/ASEMD_3/velocities_cache.json + - nodes/locality/F/ASEMD_4/metrics_dict.csv + - nodes/locality/F/ASEMD_4/model + - nodes/locality/F/ASEMD_4/node-meta.json + - nodes/locality/F/ASEMD_4/steps_before_stopping.json + - nodes/locality/F/ASEMD_4/trajectory.h5 + - nodes/locality/F/ASEMD_4/velocities_cache.json + - nodes/locality/F/ASEMD_5/metrics_dict.csv + - nodes/locality/F/ASEMD_5/model + - nodes/locality/F/ASEMD_5/node-meta.json + - nodes/locality/F/ASEMD_5/steps_before_stopping.json + - nodes/locality/F/ASEMD_5/trajectory.h5 + - nodes/locality/F/ASEMD_5/velocities_cache.json + - nodes/locality/F/ASEMD_6/metrics_dict.csv + - nodes/locality/F/ASEMD_6/model + - nodes/locality/F/ASEMD_6/node-meta.json + - nodes/locality/F/ASEMD_6/steps_before_stopping.json + - nodes/locality/F/ASEMD_6/trajectory.h5 + - nodes/locality/F/ASEMD_6/velocities_cache.json + - nodes/locality/F/ASEMD_7/metrics_dict.csv + - nodes/locality/F/ASEMD_7/model + - nodes/locality/F/ASEMD_7/node-meta.json + - nodes/locality/F/ASEMD_7/steps_before_stopping.json + - nodes/locality/F/ASEMD_7/trajectory.h5 + - nodes/locality/F/ASEMD_7/velocities_cache.json + - nodes/locality/F/ASEMD_8/metrics_dict.csv + - nodes/locality/F/ASEMD_8/model + - nodes/locality/F/ASEMD_8/node-meta.json + - nodes/locality/F/ASEMD_8/steps_before_stopping.json + - nodes/locality/F/ASEMD_8/trajectory.h5 + - nodes/locality/F/ASEMD_8/velocities_cache.json + - nodes/locality/F/CP2KSinglePoint/atoms.h5 + - nodes/locality/F/CP2KSinglePoint/cp2k + - nodes/locality/F/CP2KSinglePoint/node-meta.json + - nodes/locality/F/CP2KSinglePoint_1/atoms.h5 + - nodes/locality/F/CP2KSinglePoint_1/cp2k + - nodes/locality/F/CP2KSinglePoint_1/node-meta.json + - nodes/locality/F/CP2KSinglePoint_2/atoms.h5 + - nodes/locality/F/CP2KSinglePoint_2/cp2k + - nodes/locality/F/CP2KSinglePoint_2/node-meta.json + - nodes/locality/F/CP2KSinglePoint_3/atoms.h5 + - nodes/locality/F/CP2KSinglePoint_3/cp2k + - nodes/locality/F/CP2KSinglePoint_3/node-meta.json + - nodes/locality/F/CP2KSinglePoint_4/atoms.h5 + - nodes/locality/F/CP2KSinglePoint_4/cp2k + - nodes/locality/F/CP2KSinglePoint_4/node-meta.json + - nodes/locality/F/CP2KSinglePoint_5/atoms.h5 + - nodes/locality/F/CP2KSinglePoint_5/cp2k + - nodes/locality/F/CP2KSinglePoint_5/node-meta.json + - nodes/locality/F/CP2KSinglePoint_6/atoms.h5 + - nodes/locality/F/CP2KSinglePoint_6/cp2k + - nodes/locality/F/CP2KSinglePoint_6/node-meta.json + - nodes/locality/F/CP2KSinglePoint_7/atoms.h5 + - nodes/locality/F/CP2KSinglePoint_7/cp2k + - nodes/locality/F/CP2KSinglePoint_7/node-meta.json + - nodes/locality/F/CP2KSinglePoint_8/atoms.h5 + - nodes/locality/F/CP2KSinglePoint_8/cp2k + - nodes/locality/F/CP2KSinglePoint_8/node-meta.json + metrics: + - nodes/locality/F/AnalyseSingleForceSensitivity/node-meta.json: + cache: false + outs: + - nodes/locality/F/AnalyseSingleForceSensitivity/sensitivity.csv + - nodes/locality/F/AnalyseSingleForceSensitivity/sensitivity.png + params: + - locality_F_AnalyseSingleForceSensitivity + locality_F_CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_F_CP2KSinglePoint + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - nodes/locality/F/ASEMD/metrics_dict.csv + - nodes/locality/F/ASEMD/model + - nodes/locality/F/ASEMD/node-meta.json + - nodes/locality/F/ASEMD/steps_before_stopping.json + - nodes/locality/F/ASEMD/trajectory.h5 + - nodes/locality/F/ASEMD/velocities_cache.json + metrics: + - nodes/locality/F/CP2KSinglePoint/node-meta.json: + cache: false + outs: + - nodes/locality/F/CP2KSinglePoint/atoms.h5 + - nodes/locality/F/CP2KSinglePoint/cp2k + params: + - config/cp2k.yaml: null + locality_F_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_F_CP2KSinglePoint_1 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - nodes/locality/F/ASEMD_1/metrics_dict.csv + - nodes/locality/F/ASEMD_1/model + - nodes/locality/F/ASEMD_1/node-meta.json + - nodes/locality/F/ASEMD_1/steps_before_stopping.json + - nodes/locality/F/ASEMD_1/trajectory.h5 + - nodes/locality/F/ASEMD_1/velocities_cache.json + metrics: + - nodes/locality/F/CP2KSinglePoint_1/node-meta.json: + cache: false + outs: + - nodes/locality/F/CP2KSinglePoint_1/atoms.h5 + - nodes/locality/F/CP2KSinglePoint_1/cp2k + params: + - config/cp2k.yaml: null + locality_F_CP2KSinglePoint_2: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_F_CP2KSinglePoint_2 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - nodes/locality/F/ASEMD_2/metrics_dict.csv + - nodes/locality/F/ASEMD_2/model + - nodes/locality/F/ASEMD_2/node-meta.json + - nodes/locality/F/ASEMD_2/steps_before_stopping.json + - nodes/locality/F/ASEMD_2/trajectory.h5 + - nodes/locality/F/ASEMD_2/velocities_cache.json + metrics: + - nodes/locality/F/CP2KSinglePoint_2/node-meta.json: + cache: false + outs: + - nodes/locality/F/CP2KSinglePoint_2/atoms.h5 + - nodes/locality/F/CP2KSinglePoint_2/cp2k + params: + - config/cp2k.yaml: null + locality_F_CP2KSinglePoint_3: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_F_CP2KSinglePoint_3 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - nodes/locality/F/ASEMD_3/metrics_dict.csv + - nodes/locality/F/ASEMD_3/model + - nodes/locality/F/ASEMD_3/node-meta.json + - nodes/locality/F/ASEMD_3/steps_before_stopping.json + - nodes/locality/F/ASEMD_3/trajectory.h5 + - nodes/locality/F/ASEMD_3/velocities_cache.json + metrics: + - nodes/locality/F/CP2KSinglePoint_3/node-meta.json: + cache: false + outs: + - nodes/locality/F/CP2KSinglePoint_3/atoms.h5 + - nodes/locality/F/CP2KSinglePoint_3/cp2k + params: + - config/cp2k.yaml: null + locality_F_CP2KSinglePoint_4: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_F_CP2KSinglePoint_4 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - nodes/locality/F/ASEMD_4/metrics_dict.csv + - nodes/locality/F/ASEMD_4/model + - nodes/locality/F/ASEMD_4/node-meta.json + - nodes/locality/F/ASEMD_4/steps_before_stopping.json + - nodes/locality/F/ASEMD_4/trajectory.h5 + - nodes/locality/F/ASEMD_4/velocities_cache.json + metrics: + - nodes/locality/F/CP2KSinglePoint_4/node-meta.json: + cache: false + outs: + - nodes/locality/F/CP2KSinglePoint_4/atoms.h5 + - nodes/locality/F/CP2KSinglePoint_4/cp2k + params: + - config/cp2k.yaml: null + locality_F_CP2KSinglePoint_5: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_F_CP2KSinglePoint_5 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - nodes/locality/F/ASEMD_5/metrics_dict.csv + - nodes/locality/F/ASEMD_5/model + - nodes/locality/F/ASEMD_5/node-meta.json + - nodes/locality/F/ASEMD_5/steps_before_stopping.json + - nodes/locality/F/ASEMD_5/trajectory.h5 + - nodes/locality/F/ASEMD_5/velocities_cache.json + metrics: + - nodes/locality/F/CP2KSinglePoint_5/node-meta.json: + cache: false + outs: + - nodes/locality/F/CP2KSinglePoint_5/atoms.h5 + - nodes/locality/F/CP2KSinglePoint_5/cp2k + params: + - config/cp2k.yaml: null + locality_F_CP2KSinglePoint_6: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_F_CP2KSinglePoint_6 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - nodes/locality/F/ASEMD_6/metrics_dict.csv + - nodes/locality/F/ASEMD_6/model + - nodes/locality/F/ASEMD_6/node-meta.json + - nodes/locality/F/ASEMD_6/steps_before_stopping.json + - nodes/locality/F/ASEMD_6/trajectory.h5 + - nodes/locality/F/ASEMD_6/velocities_cache.json + metrics: + - nodes/locality/F/CP2KSinglePoint_6/node-meta.json: + cache: false + outs: + - nodes/locality/F/CP2KSinglePoint_6/atoms.h5 + - nodes/locality/F/CP2KSinglePoint_6/cp2k + params: + - config/cp2k.yaml: null + locality_F_CP2KSinglePoint_7: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_F_CP2KSinglePoint_7 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - nodes/locality/F/ASEMD_7/metrics_dict.csv + - nodes/locality/F/ASEMD_7/model + - nodes/locality/F/ASEMD_7/node-meta.json + - nodes/locality/F/ASEMD_7/steps_before_stopping.json + - nodes/locality/F/ASEMD_7/trajectory.h5 + - nodes/locality/F/ASEMD_7/velocities_cache.json + metrics: + - nodes/locality/F/CP2KSinglePoint_7/node-meta.json: + cache: false + outs: + - nodes/locality/F/CP2KSinglePoint_7/atoms.h5 + - nodes/locality/F/CP2KSinglePoint_7/cp2k + params: + - config/cp2k.yaml: null + locality_F_CP2KSinglePoint_8: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_F_CP2KSinglePoint_8 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - nodes/locality/F/ASEMD_8/metrics_dict.csv + - nodes/locality/F/ASEMD_8/model + - nodes/locality/F/ASEMD_8/node-meta.json + - nodes/locality/F/ASEMD_8/steps_before_stopping.json + - nodes/locality/F/ASEMD_8/trajectory.h5 + - nodes/locality/F/ASEMD_8/velocities_cache.json + metrics: + - nodes/locality/F/CP2KSinglePoint_8/node-meta.json: + cache: false + outs: + - nodes/locality/F/CP2KSinglePoint_8/atoms.h5 + - nodes/locality/F/CP2KSinglePoint_8/cp2k + params: + - config/cp2k.yaml: null + locality_H_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_H_ASEMD + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/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/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/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/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/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/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/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/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/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/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/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/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/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/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/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/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/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.nodes.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/atoms.h5 + - nodes/locality/H/CP2KSinglePoint/cp2k + - nodes/locality/H/CP2KSinglePoint/node-meta.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 + 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: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - 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/CP2KSinglePoint/node-meta.json: + cache: false + outs: + - nodes/locality/H/CP2KSinglePoint/atoms.h5 + - nodes/locality/H/CP2KSinglePoint/cp2k + params: + - config/cp2k.yaml: null + locality_H_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_1 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - 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/CP2KSinglePoint_1/node-meta.json: + cache: false + outs: + - nodes/locality/H/CP2KSinglePoint_1/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_1/cp2k + params: + - config/cp2k.yaml: null + locality_H_CP2KSinglePoint_2: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_2 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - 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/CP2KSinglePoint_2/node-meta.json: + cache: false + outs: + - nodes/locality/H/CP2KSinglePoint_2/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_2/cp2k + params: + - config/cp2k.yaml: null + locality_H_CP2KSinglePoint_3: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_3 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - 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/CP2KSinglePoint_3/node-meta.json: + cache: false + outs: + - nodes/locality/H/CP2KSinglePoint_3/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_3/cp2k + params: + - config/cp2k.yaml: null + locality_H_CP2KSinglePoint_4: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_4 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - 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/CP2KSinglePoint_4/node-meta.json: + cache: false + outs: + - nodes/locality/H/CP2KSinglePoint_4/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_4/cp2k + params: + - config/cp2k.yaml: null + locality_H_CP2KSinglePoint_5: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_5 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - 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/CP2KSinglePoint_5/node-meta.json: + cache: false + outs: + - nodes/locality/H/CP2KSinglePoint_5/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_5/cp2k + params: + - config/cp2k.yaml: null + locality_H_CP2KSinglePoint_6: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_6 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - 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/CP2KSinglePoint_6/node-meta.json: + cache: false + outs: + - nodes/locality/H/CP2KSinglePoint_6/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_6/cp2k + params: + - config/cp2k.yaml: null + locality_H_CP2KSinglePoint_7: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_7 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - 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/CP2KSinglePoint_7/node-meta.json: + cache: false + outs: + - nodes/locality/H/CP2KSinglePoint_7/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_7/cp2k + params: + - config/cp2k.yaml: null + locality_H_CP2KSinglePoint_8: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_H_CP2KSinglePoint_8 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - 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/CP2KSinglePoint_8/node-meta.json: + cache: false + outs: + - nodes/locality/H/CP2KSinglePoint_8/atoms.h5 + - nodes/locality/H/CP2KSinglePoint_8/cp2k + params: + - config/cp2k.yaml: null + locality_N_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_N_ASEMD + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + - nodes/locality/N/locality_N_ASEMD_checker_list_0/node-meta.json + - nodes/locality/N/locality_N_ASEMD_constraint_list_0/node-meta.json + - nodes/locality/N/locality_N_ASEMD_thermostat/node-meta.json + metrics: + - nodes/locality/N/ASEMD/node-meta.json: + cache: false + - nodes/locality/N/ASEMD/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/N/ASEMD/metrics_dict.csv + - nodes/locality/N/ASEMD/model + - nodes/locality/N/ASEMD/trajectory.h5 + - nodes/locality/N/ASEMD/velocities_cache.json + params: + - locality_N_ASEMD + locality_N_ASEMD_1: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_N_ASEMD_1 + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + - nodes/locality/N/locality_N_ASEMD_1_checker_list_0/node-meta.json + - nodes/locality/N/locality_N_ASEMD_1_constraint_list_0/node-meta.json + - nodes/locality/N/locality_N_ASEMD_1_thermostat/node-meta.json + metrics: + - nodes/locality/N/ASEMD_1/node-meta.json: + cache: false + - nodes/locality/N/ASEMD_1/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/N/ASEMD_1/metrics_dict.csv + - nodes/locality/N/ASEMD_1/model + - nodes/locality/N/ASEMD_1/trajectory.h5 + - nodes/locality/N/ASEMD_1/velocities_cache.json + params: + - locality_N_ASEMD_1 + locality_N_ASEMD_1_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_N_ASEMD_1_checker_list_0 + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_1_checker_list_0/node-meta.json: + cache: false + params: + - locality_N_ASEMD_1_checker_list_0 + - zntrack.json: + - locality_N_ASEMD_1.checker_list + locality_N_ASEMD_1_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_N_ASEMD_1_constraint_list_0 + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_1_constraint_list_0/node-meta.json: + cache: false + params: + - locality_N_ASEMD_1_constraint_list_0 + - zntrack.json: + - locality_N_ASEMD_1.constraint_list + locality_N_ASEMD_1_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_N_ASEMD_1_thermostat + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_1_thermostat/node-meta.json: + cache: false + params: + - locality_N_ASEMD_1_thermostat + - zntrack.json: + - locality_N_ASEMD_1.thermostat + locality_N_ASEMD_2: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_N_ASEMD_2 + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + - nodes/locality/N/locality_N_ASEMD_2_checker_list_0/node-meta.json + - nodes/locality/N/locality_N_ASEMD_2_constraint_list_0/node-meta.json + - nodes/locality/N/locality_N_ASEMD_2_thermostat/node-meta.json + metrics: + - nodes/locality/N/ASEMD_2/node-meta.json: + cache: false + - nodes/locality/N/ASEMD_2/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/N/ASEMD_2/metrics_dict.csv + - nodes/locality/N/ASEMD_2/model + - nodes/locality/N/ASEMD_2/trajectory.h5 + - nodes/locality/N/ASEMD_2/velocities_cache.json + params: + - locality_N_ASEMD_2 + locality_N_ASEMD_2_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_N_ASEMD_2_checker_list_0 + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_2_checker_list_0/node-meta.json: + cache: false + params: + - locality_N_ASEMD_2_checker_list_0 + - zntrack.json: + - locality_N_ASEMD_2.checker_list + locality_N_ASEMD_2_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_N_ASEMD_2_constraint_list_0 + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_2_constraint_list_0/node-meta.json: + cache: false + params: + - locality_N_ASEMD_2_constraint_list_0 + - zntrack.json: + - locality_N_ASEMD_2.constraint_list + locality_N_ASEMD_2_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_N_ASEMD_2_thermostat + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_2_thermostat/node-meta.json: + cache: false + params: + - locality_N_ASEMD_2_thermostat + - zntrack.json: + - locality_N_ASEMD_2.thermostat + locality_N_ASEMD_3: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_N_ASEMD_3 + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + - nodes/locality/N/locality_N_ASEMD_3_checker_list_0/node-meta.json + - nodes/locality/N/locality_N_ASEMD_3_constraint_list_0/node-meta.json + - nodes/locality/N/locality_N_ASEMD_3_thermostat/node-meta.json + metrics: + - nodes/locality/N/ASEMD_3/node-meta.json: + cache: false + - nodes/locality/N/ASEMD_3/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/N/ASEMD_3/metrics_dict.csv + - nodes/locality/N/ASEMD_3/model + - nodes/locality/N/ASEMD_3/trajectory.h5 + - nodes/locality/N/ASEMD_3/velocities_cache.json + params: + - locality_N_ASEMD_3 + locality_N_ASEMD_3_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_N_ASEMD_3_checker_list_0 + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_3_checker_list_0/node-meta.json: + cache: false + params: + - locality_N_ASEMD_3_checker_list_0 + - zntrack.json: + - locality_N_ASEMD_3.checker_list + locality_N_ASEMD_3_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_N_ASEMD_3_constraint_list_0 + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_3_constraint_list_0/node-meta.json: + cache: false + params: + - locality_N_ASEMD_3_constraint_list_0 + - zntrack.json: + - locality_N_ASEMD_3.constraint_list + locality_N_ASEMD_3_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_N_ASEMD_3_thermostat + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_3_thermostat/node-meta.json: + cache: false + params: + - locality_N_ASEMD_3_thermostat + - zntrack.json: + - locality_N_ASEMD_3.thermostat + locality_N_ASEMD_4: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_N_ASEMD_4 + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + - nodes/locality/N/locality_N_ASEMD_4_checker_list_0/node-meta.json + - nodes/locality/N/locality_N_ASEMD_4_constraint_list_0/node-meta.json + - nodes/locality/N/locality_N_ASEMD_4_thermostat/node-meta.json + metrics: + - nodes/locality/N/ASEMD_4/node-meta.json: + cache: false + - nodes/locality/N/ASEMD_4/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/N/ASEMD_4/metrics_dict.csv + - nodes/locality/N/ASEMD_4/model + - nodes/locality/N/ASEMD_4/trajectory.h5 + - nodes/locality/N/ASEMD_4/velocities_cache.json + params: + - locality_N_ASEMD_4 + locality_N_ASEMD_4_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_N_ASEMD_4_checker_list_0 + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_4_checker_list_0/node-meta.json: + cache: false + params: + - locality_N_ASEMD_4_checker_list_0 + - zntrack.json: + - locality_N_ASEMD_4.checker_list + locality_N_ASEMD_4_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_N_ASEMD_4_constraint_list_0 + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_4_constraint_list_0/node-meta.json: + cache: false + params: + - locality_N_ASEMD_4_constraint_list_0 + - zntrack.json: + - locality_N_ASEMD_4.constraint_list + locality_N_ASEMD_4_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_N_ASEMD_4_thermostat + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_4_thermostat/node-meta.json: + cache: false + params: + - locality_N_ASEMD_4_thermostat + - zntrack.json: + - locality_N_ASEMD_4.thermostat + locality_N_ASEMD_5: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_N_ASEMD_5 + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + - nodes/locality/N/locality_N_ASEMD_5_checker_list_0/node-meta.json + - nodes/locality/N/locality_N_ASEMD_5_constraint_list_0/node-meta.json + - nodes/locality/N/locality_N_ASEMD_5_thermostat/node-meta.json + metrics: + - nodes/locality/N/ASEMD_5/node-meta.json: + cache: false + - nodes/locality/N/ASEMD_5/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/N/ASEMD_5/metrics_dict.csv + - nodes/locality/N/ASEMD_5/model + - nodes/locality/N/ASEMD_5/trajectory.h5 + - nodes/locality/N/ASEMD_5/velocities_cache.json + params: + - locality_N_ASEMD_5 + locality_N_ASEMD_5_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_N_ASEMD_5_checker_list_0 + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_5_checker_list_0/node-meta.json: + cache: false + params: + - locality_N_ASEMD_5_checker_list_0 + - zntrack.json: + - locality_N_ASEMD_5.checker_list + locality_N_ASEMD_5_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_N_ASEMD_5_constraint_list_0 + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_5_constraint_list_0/node-meta.json: + cache: false + params: + - locality_N_ASEMD_5_constraint_list_0 + - zntrack.json: + - locality_N_ASEMD_5.constraint_list + locality_N_ASEMD_5_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_N_ASEMD_5_thermostat + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_5_thermostat/node-meta.json: + cache: false + params: + - locality_N_ASEMD_5_thermostat + - zntrack.json: + - locality_N_ASEMD_5.thermostat + locality_N_ASEMD_6: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_N_ASEMD_6 + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + - nodes/locality/N/locality_N_ASEMD_6_checker_list_0/node-meta.json + - nodes/locality/N/locality_N_ASEMD_6_constraint_list_0/node-meta.json + - nodes/locality/N/locality_N_ASEMD_6_thermostat/node-meta.json + metrics: + - nodes/locality/N/ASEMD_6/node-meta.json: + cache: false + - nodes/locality/N/ASEMD_6/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/N/ASEMD_6/metrics_dict.csv + - nodes/locality/N/ASEMD_6/model + - nodes/locality/N/ASEMD_6/trajectory.h5 + - nodes/locality/N/ASEMD_6/velocities_cache.json + params: + - locality_N_ASEMD_6 + locality_N_ASEMD_6_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_N_ASEMD_6_checker_list_0 + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_6_checker_list_0/node-meta.json: + cache: false + params: + - locality_N_ASEMD_6_checker_list_0 + - zntrack.json: + - locality_N_ASEMD_6.checker_list + locality_N_ASEMD_6_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_N_ASEMD_6_constraint_list_0 + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_6_constraint_list_0/node-meta.json: + cache: false + params: + - locality_N_ASEMD_6_constraint_list_0 + - zntrack.json: + - locality_N_ASEMD_6.constraint_list + locality_N_ASEMD_6_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_N_ASEMD_6_thermostat + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_6_thermostat/node-meta.json: + cache: false + params: + - locality_N_ASEMD_6_thermostat + - zntrack.json: + - locality_N_ASEMD_6.thermostat + locality_N_ASEMD_7: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_N_ASEMD_7 + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + - nodes/locality/N/locality_N_ASEMD_7_checker_list_0/node-meta.json + - nodes/locality/N/locality_N_ASEMD_7_constraint_list_0/node-meta.json + - nodes/locality/N/locality_N_ASEMD_7_thermostat/node-meta.json + metrics: + - nodes/locality/N/ASEMD_7/node-meta.json: + cache: false + - nodes/locality/N/ASEMD_7/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/N/ASEMD_7/metrics_dict.csv + - nodes/locality/N/ASEMD_7/model + - nodes/locality/N/ASEMD_7/trajectory.h5 + - nodes/locality/N/ASEMD_7/velocities_cache.json + params: + - locality_N_ASEMD_7 + locality_N_ASEMD_7_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_N_ASEMD_7_checker_list_0 + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_7_checker_list_0/node-meta.json: + cache: false + params: + - locality_N_ASEMD_7_checker_list_0 + - zntrack.json: + - locality_N_ASEMD_7.checker_list + locality_N_ASEMD_7_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_N_ASEMD_7_constraint_list_0 + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_7_constraint_list_0/node-meta.json: + cache: false + params: + - locality_N_ASEMD_7_constraint_list_0 + - zntrack.json: + - locality_N_ASEMD_7.constraint_list + locality_N_ASEMD_7_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_N_ASEMD_7_thermostat + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_7_thermostat/node-meta.json: + cache: false + params: + - locality_N_ASEMD_7_thermostat + - zntrack.json: + - locality_N_ASEMD_7.thermostat + locality_N_ASEMD_8: + cmd: zntrack run ipsuite.nodes.ASEMD --name locality_N_ASEMD_8 + deps: + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/GeoOpt/ASEGeoOpt/model_outs + - nodes/GeoOpt/ASEGeoOpt/node-meta.json + - nodes/GeoOpt/ASEGeoOpt/trajectory.h5 + - nodes/locality/N/locality_N_ASEMD_8_checker_list_0/node-meta.json + - nodes/locality/N/locality_N_ASEMD_8_constraint_list_0/node-meta.json + - nodes/locality/N/locality_N_ASEMD_8_thermostat/node-meta.json + metrics: + - nodes/locality/N/ASEMD_8/node-meta.json: + cache: false + - nodes/locality/N/ASEMD_8/steps_before_stopping.json: + cache: false + outs: + - nodes/locality/N/ASEMD_8/metrics_dict.csv + - nodes/locality/N/ASEMD_8/model + - nodes/locality/N/ASEMD_8/trajectory.h5 + - nodes/locality/N/ASEMD_8/velocities_cache.json + params: + - locality_N_ASEMD_8 + locality_N_ASEMD_8_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_N_ASEMD_8_checker_list_0 + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_8_checker_list_0/node-meta.json: + cache: false + params: + - locality_N_ASEMD_8_checker_list_0 + - zntrack.json: + - locality_N_ASEMD_8.checker_list + locality_N_ASEMD_8_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_N_ASEMD_8_constraint_list_0 + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_8_constraint_list_0/node-meta.json: + cache: false + params: + - locality_N_ASEMD_8_constraint_list_0 + - zntrack.json: + - locality_N_ASEMD_8.constraint_list + locality_N_ASEMD_8_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_N_ASEMD_8_thermostat + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_8_thermostat/node-meta.json: + cache: false + params: + - locality_N_ASEMD_8_thermostat + - zntrack.json: + - locality_N_ASEMD_8.thermostat + locality_N_ASEMD_checker_list_0: + cmd: zntrack run ipsuite.nodes.ThresholdCheck --name locality_N_ASEMD_checker_list_0 + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_checker_list_0/node-meta.json: + cache: false + params: + - locality_N_ASEMD_checker_list_0 + - zntrack.json: + - locality_N_ASEMD.checker_list + locality_N_ASEMD_constraint_list_0: + cmd: zntrack run ipsuite.nodes.FixedSphereConstraint --name locality_N_ASEMD_constraint_list_0 + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_constraint_list_0/node-meta.json: + cache: false + params: + - locality_N_ASEMD_constraint_list_0 + - zntrack.json: + - locality_N_ASEMD.constraint_list + locality_N_ASEMD_thermostat: + cmd: zntrack run ipsuite.nodes.LangevinThermostat --name locality_N_ASEMD_thermostat + --meta-only + metrics: + - nodes/locality/N/locality_N_ASEMD_thermostat/node-meta.json: + cache: false + params: + - locality_N_ASEMD_thermostat + - zntrack.json: + - locality_N_ASEMD.thermostat + locality_N_AnalyseSingleForceSensitivity: + cmd: zntrack run ipsuite.nodes.AnalyseSingleForceSensitivity --name locality_N_AnalyseSingleForceSensitivity + deps: + - nodes/locality/N/ASEMD/metrics_dict.csv + - nodes/locality/N/ASEMD/model + - nodes/locality/N/ASEMD/node-meta.json + - nodes/locality/N/ASEMD/steps_before_stopping.json + - nodes/locality/N/ASEMD/trajectory.h5 + - nodes/locality/N/ASEMD/velocities_cache.json + - nodes/locality/N/ASEMD_1/metrics_dict.csv + - nodes/locality/N/ASEMD_1/model + - nodes/locality/N/ASEMD_1/node-meta.json + - nodes/locality/N/ASEMD_1/steps_before_stopping.json + - nodes/locality/N/ASEMD_1/trajectory.h5 + - nodes/locality/N/ASEMD_1/velocities_cache.json + - nodes/locality/N/ASEMD_2/metrics_dict.csv + - nodes/locality/N/ASEMD_2/model + - nodes/locality/N/ASEMD_2/node-meta.json + - nodes/locality/N/ASEMD_2/steps_before_stopping.json + - nodes/locality/N/ASEMD_2/trajectory.h5 + - nodes/locality/N/ASEMD_2/velocities_cache.json + - nodes/locality/N/ASEMD_3/metrics_dict.csv + - nodes/locality/N/ASEMD_3/model + - nodes/locality/N/ASEMD_3/node-meta.json + - nodes/locality/N/ASEMD_3/steps_before_stopping.json + - nodes/locality/N/ASEMD_3/trajectory.h5 + - nodes/locality/N/ASEMD_3/velocities_cache.json + - nodes/locality/N/ASEMD_4/metrics_dict.csv + - nodes/locality/N/ASEMD_4/model + - nodes/locality/N/ASEMD_4/node-meta.json + - nodes/locality/N/ASEMD_4/steps_before_stopping.json + - nodes/locality/N/ASEMD_4/trajectory.h5 + - nodes/locality/N/ASEMD_4/velocities_cache.json + - nodes/locality/N/ASEMD_5/metrics_dict.csv + - nodes/locality/N/ASEMD_5/model + - nodes/locality/N/ASEMD_5/node-meta.json + - nodes/locality/N/ASEMD_5/steps_before_stopping.json + - nodes/locality/N/ASEMD_5/trajectory.h5 + - nodes/locality/N/ASEMD_5/velocities_cache.json + - nodes/locality/N/ASEMD_6/metrics_dict.csv + - nodes/locality/N/ASEMD_6/model + - nodes/locality/N/ASEMD_6/node-meta.json + - nodes/locality/N/ASEMD_6/steps_before_stopping.json + - nodes/locality/N/ASEMD_6/trajectory.h5 + - nodes/locality/N/ASEMD_6/velocities_cache.json + - nodes/locality/N/ASEMD_7/metrics_dict.csv + - nodes/locality/N/ASEMD_7/model + - nodes/locality/N/ASEMD_7/node-meta.json + - nodes/locality/N/ASEMD_7/steps_before_stopping.json + - nodes/locality/N/ASEMD_7/trajectory.h5 + - nodes/locality/N/ASEMD_7/velocities_cache.json + - nodes/locality/N/ASEMD_8/metrics_dict.csv + - nodes/locality/N/ASEMD_8/model + - nodes/locality/N/ASEMD_8/node-meta.json + - nodes/locality/N/ASEMD_8/steps_before_stopping.json + - nodes/locality/N/ASEMD_8/trajectory.h5 + - nodes/locality/N/ASEMD_8/velocities_cache.json + - nodes/locality/N/CP2KSinglePoint/atoms.h5 + - nodes/locality/N/CP2KSinglePoint/cp2k + - nodes/locality/N/CP2KSinglePoint/node-meta.json + - nodes/locality/N/CP2KSinglePoint_1/atoms.h5 + - nodes/locality/N/CP2KSinglePoint_1/cp2k + - nodes/locality/N/CP2KSinglePoint_1/node-meta.json + - nodes/locality/N/CP2KSinglePoint_2/atoms.h5 + - nodes/locality/N/CP2KSinglePoint_2/cp2k + - nodes/locality/N/CP2KSinglePoint_2/node-meta.json + - nodes/locality/N/CP2KSinglePoint_3/atoms.h5 + - nodes/locality/N/CP2KSinglePoint_3/cp2k + - nodes/locality/N/CP2KSinglePoint_3/node-meta.json + - nodes/locality/N/CP2KSinglePoint_4/atoms.h5 + - nodes/locality/N/CP2KSinglePoint_4/cp2k + - nodes/locality/N/CP2KSinglePoint_4/node-meta.json + - nodes/locality/N/CP2KSinglePoint_5/atoms.h5 + - nodes/locality/N/CP2KSinglePoint_5/cp2k + - nodes/locality/N/CP2KSinglePoint_5/node-meta.json + - nodes/locality/N/CP2KSinglePoint_6/atoms.h5 + - nodes/locality/N/CP2KSinglePoint_6/cp2k + - nodes/locality/N/CP2KSinglePoint_6/node-meta.json + - nodes/locality/N/CP2KSinglePoint_7/atoms.h5 + - nodes/locality/N/CP2KSinglePoint_7/cp2k + - nodes/locality/N/CP2KSinglePoint_7/node-meta.json + - nodes/locality/N/CP2KSinglePoint_8/atoms.h5 + - nodes/locality/N/CP2KSinglePoint_8/cp2k + - nodes/locality/N/CP2KSinglePoint_8/node-meta.json + metrics: + - nodes/locality/N/AnalyseSingleForceSensitivity/node-meta.json: + cache: false + outs: + - nodes/locality/N/AnalyseSingleForceSensitivity/sensitivity.csv + - nodes/locality/N/AnalyseSingleForceSensitivity/sensitivity.png + params: + - locality_N_AnalyseSingleForceSensitivity + locality_N_CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_N_CP2KSinglePoint + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - nodes/locality/N/ASEMD/metrics_dict.csv + - nodes/locality/N/ASEMD/model + - nodes/locality/N/ASEMD/node-meta.json + - nodes/locality/N/ASEMD/steps_before_stopping.json + - nodes/locality/N/ASEMD/trajectory.h5 + - nodes/locality/N/ASEMD/velocities_cache.json + metrics: + - nodes/locality/N/CP2KSinglePoint/node-meta.json: + cache: false + outs: + - nodes/locality/N/CP2KSinglePoint/atoms.h5 + - nodes/locality/N/CP2KSinglePoint/cp2k + params: + - config/cp2k.yaml: null + locality_N_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_N_CP2KSinglePoint_1 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - nodes/locality/N/ASEMD_1/metrics_dict.csv + - nodes/locality/N/ASEMD_1/model + - nodes/locality/N/ASEMD_1/node-meta.json + - nodes/locality/N/ASEMD_1/steps_before_stopping.json + - nodes/locality/N/ASEMD_1/trajectory.h5 + - nodes/locality/N/ASEMD_1/velocities_cache.json + metrics: + - nodes/locality/N/CP2KSinglePoint_1/node-meta.json: + cache: false + outs: + - nodes/locality/N/CP2KSinglePoint_1/atoms.h5 + - nodes/locality/N/CP2KSinglePoint_1/cp2k + params: + - config/cp2k.yaml: null + locality_N_CP2KSinglePoint_2: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_N_CP2KSinglePoint_2 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - nodes/locality/N/ASEMD_2/metrics_dict.csv + - nodes/locality/N/ASEMD_2/model + - nodes/locality/N/ASEMD_2/node-meta.json + - nodes/locality/N/ASEMD_2/steps_before_stopping.json + - nodes/locality/N/ASEMD_2/trajectory.h5 + - nodes/locality/N/ASEMD_2/velocities_cache.json + metrics: + - nodes/locality/N/CP2KSinglePoint_2/node-meta.json: + cache: false + outs: + - nodes/locality/N/CP2KSinglePoint_2/atoms.h5 + - nodes/locality/N/CP2KSinglePoint_2/cp2k + params: + - config/cp2k.yaml: null + locality_N_CP2KSinglePoint_3: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_N_CP2KSinglePoint_3 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - nodes/locality/N/ASEMD_3/metrics_dict.csv + - nodes/locality/N/ASEMD_3/model + - nodes/locality/N/ASEMD_3/node-meta.json + - nodes/locality/N/ASEMD_3/steps_before_stopping.json + - nodes/locality/N/ASEMD_3/trajectory.h5 + - nodes/locality/N/ASEMD_3/velocities_cache.json + metrics: + - nodes/locality/N/CP2KSinglePoint_3/node-meta.json: + cache: false + outs: + - nodes/locality/N/CP2KSinglePoint_3/atoms.h5 + - nodes/locality/N/CP2KSinglePoint_3/cp2k + params: + - config/cp2k.yaml: null + locality_N_CP2KSinglePoint_4: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_N_CP2KSinglePoint_4 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - nodes/locality/N/ASEMD_4/metrics_dict.csv + - nodes/locality/N/ASEMD_4/model + - nodes/locality/N/ASEMD_4/node-meta.json + - nodes/locality/N/ASEMD_4/steps_before_stopping.json + - nodes/locality/N/ASEMD_4/trajectory.h5 + - nodes/locality/N/ASEMD_4/velocities_cache.json + metrics: + - nodes/locality/N/CP2KSinglePoint_4/node-meta.json: + cache: false + outs: + - nodes/locality/N/CP2KSinglePoint_4/atoms.h5 + - nodes/locality/N/CP2KSinglePoint_4/cp2k + params: + - config/cp2k.yaml: null + locality_N_CP2KSinglePoint_5: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_N_CP2KSinglePoint_5 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - nodes/locality/N/ASEMD_5/metrics_dict.csv + - nodes/locality/N/ASEMD_5/model + - nodes/locality/N/ASEMD_5/node-meta.json + - nodes/locality/N/ASEMD_5/steps_before_stopping.json + - nodes/locality/N/ASEMD_5/trajectory.h5 + - nodes/locality/N/ASEMD_5/velocities_cache.json + metrics: + - nodes/locality/N/CP2KSinglePoint_5/node-meta.json: + cache: false + outs: + - nodes/locality/N/CP2KSinglePoint_5/atoms.h5 + - nodes/locality/N/CP2KSinglePoint_5/cp2k + params: + - config/cp2k.yaml: null + locality_N_CP2KSinglePoint_6: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_N_CP2KSinglePoint_6 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - nodes/locality/N/ASEMD_6/metrics_dict.csv + - nodes/locality/N/ASEMD_6/model + - nodes/locality/N/ASEMD_6/node-meta.json + - nodes/locality/N/ASEMD_6/steps_before_stopping.json + - nodes/locality/N/ASEMD_6/trajectory.h5 + - nodes/locality/N/ASEMD_6/velocities_cache.json + metrics: + - nodes/locality/N/CP2KSinglePoint_6/node-meta.json: + cache: false + outs: + - nodes/locality/N/CP2KSinglePoint_6/atoms.h5 + - nodes/locality/N/CP2KSinglePoint_6/cp2k + params: + - config/cp2k.yaml: null + locality_N_CP2KSinglePoint_7: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_N_CP2KSinglePoint_7 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - nodes/locality/N/ASEMD_7/metrics_dict.csv + - nodes/locality/N/ASEMD_7/model + - nodes/locality/N/ASEMD_7/node-meta.json + - nodes/locality/N/ASEMD_7/steps_before_stopping.json + - nodes/locality/N/ASEMD_7/trajectory.h5 + - nodes/locality/N/ASEMD_7/velocities_cache.json + metrics: + - nodes/locality/N/CP2KSinglePoint_7/node-meta.json: + cache: false + outs: + - nodes/locality/N/CP2KSinglePoint_7/atoms.h5 + - nodes/locality/N/CP2KSinglePoint_7/cp2k + params: + - config/cp2k.yaml: null + locality_N_CP2KSinglePoint_8: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name locality_N_CP2KSinglePoint_8 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - dftd3.dat + - nodes/locality/N/ASEMD_8/metrics_dict.csv + - nodes/locality/N/ASEMD_8/model + - nodes/locality/N/ASEMD_8/node-meta.json + - nodes/locality/N/ASEMD_8/steps_before_stopping.json + - nodes/locality/N/ASEMD_8/trajectory.h5 + - nodes/locality/N/ASEMD_8/velocities_cache.json + metrics: + - nodes/locality/N/CP2KSinglePoint_8/node-meta.json: + cache: false + outs: + - nodes/locality/N/CP2KSinglePoint_8/atoms.h5 + - nodes/locality/N/CP2KSinglePoint_8/cp2k + params: + - config/cp2k.yaml: null + metrics_Prediction: + cmd: zntrack run ipsuite.nodes.Prediction --name metrics_Prediction + deps: + - nodes/AL0/test/ASEGeoOpt_1/model_outs + - nodes/AL0/test/ASEGeoOpt_1/node-meta.json + - nodes/AL0/test/ASEGeoOpt_1/trajectory.h5 + - nodes/AL0/test/CP2KSinglePoint/atoms.h5 + - nodes/AL0/test/CP2KSinglePoint/cp2k + - nodes/AL0/test/CP2KSinglePoint/node-meta.json + - nodes/AL1/test/ASEGeoOpt_1/model_outs + - nodes/AL1/test/ASEGeoOpt_1/node-meta.json + - nodes/AL1/test/ASEGeoOpt_1/trajectory.h5 + - nodes/AL1/test/CP2KSinglePoint/atoms.h5 + - nodes/AL1/test/CP2KSinglePoint/cp2k + - nodes/AL1/test/CP2KSinglePoint/node-meta.json + - nodes/AL2/test/ASEGeoOpt_1/model_outs + - nodes/AL2/test/ASEGeoOpt_1/node-meta.json + - nodes/AL2/test/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2/test/CP2KSinglePoint/atoms.h5 + - nodes/AL2/test/CP2KSinglePoint/cp2k + - nodes/AL2/test/CP2KSinglePoint/node-meta.json + - nodes/AL3/test/ASEGeoOpt_1/model_outs + - nodes/AL3/test/ASEGeoOpt_1/node-meta.json + - nodes/AL3/test/ASEGeoOpt_1/trajectory.h5 + - nodes/AL3/test/CP2KSinglePoint/atoms.h5 + - nodes/AL3/test/CP2KSinglePoint/cp2k + - nodes/AL3/test/CP2KSinglePoint/node-meta.json + - nodes/AL4/test/ASEGeoOpt_1/model_outs + - nodes/AL4/test/ASEGeoOpt_1/node-meta.json + - nodes/AL4/test/ASEGeoOpt_1/trajectory.h5 + - nodes/AL4/test/CP2KSinglePoint/atoms.h5 + - nodes/AL4/test/CP2KSinglePoint/cp2k + - nodes/AL4/test/CP2KSinglePoint/node-meta.json + - nodes/AL5/test/ASEGeoOpt_1/model_outs + - nodes/AL5/test/ASEGeoOpt_1/node-meta.json + - nodes/AL5/test/ASEGeoOpt_1/trajectory.h5 + - nodes/AL5/test/CP2KSinglePoint/atoms.h5 + - nodes/AL5/test/CP2KSinglePoint/cp2k + - nodes/AL5/test/CP2KSinglePoint/node-meta.json + - nodes/AL6/test/ASEGeoOpt_1/model_outs + - nodes/AL6/test/ASEGeoOpt_1/node-meta.json + - nodes/AL6/test/ASEGeoOpt_1/trajectory.h5 + - nodes/AL6/test/CP2KSinglePoint/atoms.h5 + - nodes/AL6/test/CP2KSinglePoint/cp2k + - nodes/AL6/test/CP2KSinglePoint/node-meta.json + - nodes/AL7/test/ASEGeoOpt_1/model_outs + - nodes/AL7/test/ASEGeoOpt_1/node-meta.json + - nodes/AL7/test/ASEGeoOpt_1/trajectory.h5 + - nodes/AL7/test/CP2KSinglePoint/atoms.h5 + - nodes/AL7/test/CP2KSinglePoint/cp2k + - nodes/AL7/test/CP2KSinglePoint/node-meta.json + - nodes/AL8/test/ASEGeoOpt_1/model_outs + - nodes/AL8/test/ASEGeoOpt_1/node-meta.json + - nodes/AL8/test/ASEGeoOpt_1/trajectory.h5 + - nodes/AL8/test/CP2KSinglePoint/atoms.h5 + - nodes/AL8/test/CP2KSinglePoint/cp2k + - nodes/AL8/test/CP2KSinglePoint/node-meta.json + - nodes/AL9/model/EnsembleModel/node-meta.json + - nodes/AL9/model/EnsembleModel/uuid.json + - nodes/AL9/test/ASEGeoOpt_1/model_outs + - nodes/AL9/test/ASEGeoOpt_1/node-meta.json + - nodes/AL9/test/ASEGeoOpt_1/trajectory.h5 + - nodes/AL9/test/CP2KSinglePoint/atoms.h5 + - nodes/AL9/test/CP2KSinglePoint/cp2k + - nodes/AL9/test/CP2KSinglePoint/node-meta.json + - nodes/initial_model/ConfigurationSelection/node-meta.json + - nodes/initial_model/ConfigurationSelection/selected_configurations.json + - nodes/initial_model/ConfigurationSelection_2/node-meta.json + - nodes/initial_model/ConfigurationSelection_2/selected_configurations.json + metrics: + - nodes/metrics/Prediction/node-meta.json: + cache: false + outs: + - nodes/metrics/Prediction/atoms.h5 + metrics_PredictionMetrics: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name metrics_PredictionMetrics + deps: + - nodes/metrics/Prediction/atoms.h5 + - nodes/metrics/Prediction/node-meta.json + metrics: + - nodes/metrics/PredictionMetrics/deviat_stress.json: + cache: false + - nodes/metrics/PredictionMetrics/energy.json: + cache: false + - nodes/metrics/PredictionMetrics/forces.json: + cache: false + - nodes/metrics/PredictionMetrics/hydro_stress.json: + cache: false + - nodes/metrics/PredictionMetrics/node-meta.json: + cache: false + - nodes/metrics/PredictionMetrics/stress.json: + cache: false + outs: + - nodes/metrics/PredictionMetrics/energy_df.csv + - nodes/metrics/PredictionMetrics/forces_df.csv + - nodes/metrics/PredictionMetrics/plots + - nodes/metrics/PredictionMetrics/stress_deviatoric_df.csv + - nodes/metrics/PredictionMetrics/stress_df.csv + - nodes/metrics/PredictionMetrics/stress_hydrostatic_df.csv diff --git a/main.py b/main.py index e8bc998..4e96da4 100644 --- a/main.py +++ b/main.py @@ -353,4 +353,47 @@ prediction = ips.analysis.Prediction(data=validation_data, model=model) metrics = ips.analysis.PredictionMetrics(data=prediction) -project.build() + +locality_constraints = {} +for atom_type in ["N", "C", "H", "F"]: + locality_constraints[atom_type] = [] + for radius in [1, 2, 3, 4, 5, 6, 7, 8, 9]: + locality_constraints[atom_type].append( + ips.calculators.FixedSphereConstraint( + atom_id=0, radius=radius, atom_type=atom_type + ) + ) + +locality_groups = [] +for atom_type in locality_constraints: + with project.group("locality", atom_type) as group: + locality_groups.append(group) + md_list = [] + dft_list = [] + for constraint in locality_constraints[atom_type]: + md = ips.calculators.ASEMD( + data=geopt.atoms, + data_id=-1, + model=model, + thermostat=thermostat, + checker_list=[uncertainty_check], + constraint_list=[constraint], + steps=7000, + sampling_rate=1000, + ) + md_list.append(md) + + cp2k = ips.calculators.CP2KSinglePoint( + data=md.atoms, + cp2k_params="config/cp2k.yaml", + cp2k_files=["GTH_BASIS_SETS", "GTH_POTENTIALS", "dftd3.dat"], + cp2k_shell=cp2k_shell, + ) + dft_list.append(cp2k) + + analysis = ips.analysis.AnalyseSingleForceSensitivity( + data=dft_list, + sim_list=md_list, + ) + +project.build(nodes=locality_groups) 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..cd3e8e0 --- /dev/null +++ b/nodes/locality/C/ASEMD/node-meta.json @@ -0,0 +1 @@ +{"uuid": "60cc93a2-db3e-4743-9220-ca25f052ffd4"} \ 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..1b0be38 --- /dev/null +++ b/nodes/locality/C/ASEMD_1/.gitignore @@ -0,0 +1,4 @@ +/model +/trajectory.h5 +/velocities_cache.json +/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..ffa0214 --- /dev/null +++ b/nodes/locality/C/ASEMD_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "280612a1-bbbe-4d8d-83cf-8ac30b2d276a"} \ 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..e013d90 --- /dev/null +++ b/nodes/locality/C/ASEMD_2/.gitignore @@ -0,0 +1,4 @@ +/model +/metrics_dict.csv +/velocities_cache.json +/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..1ac9f2f --- /dev/null +++ b/nodes/locality/C/ASEMD_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "4df76a4e-44f2-42c2-ab16-a00bfc77eeb7"} \ 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..dacf85c --- /dev/null +++ b/nodes/locality/C/ASEMD_3/.gitignore @@ -0,0 +1,4 @@ +/model +/metrics_dict.csv +/trajectory.h5 +/velocities_cache.json 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..7f4538b --- /dev/null +++ b/nodes/locality/C/ASEMD_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "60933537-d291-4a82-9db7-d0f409a44ca1"} \ 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..efcb5ec --- /dev/null +++ b/nodes/locality/C/ASEMD_4/.gitignore @@ -0,0 +1,4 @@ +/metrics_dict.csv +/model +/trajectory.h5 +/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..45f928d --- /dev/null +++ b/nodes/locality/C/ASEMD_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f292857c-dae3-434d-9be2-19eb493363de"} \ 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..dacf85c --- /dev/null +++ b/nodes/locality/C/ASEMD_5/.gitignore @@ -0,0 +1,4 @@ +/model +/metrics_dict.csv +/trajectory.h5 +/velocities_cache.json 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..a4d10b0 --- /dev/null +++ b/nodes/locality/C/ASEMD_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "b2d5a510-5f80-4d6d-b578-18e9c34349f6"} \ 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..e0dd74f --- /dev/null +++ b/nodes/locality/C/ASEMD_6/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/metrics_dict.csv +/model +/velocities_cache.json 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..8b35051 --- /dev/null +++ b/nodes/locality/C/ASEMD_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "44d2cf0f-59ed-45a5-9904-13e09337a93c"} \ 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..1b0be38 --- /dev/null +++ b/nodes/locality/C/ASEMD_7/.gitignore @@ -0,0 +1,4 @@ +/model +/trajectory.h5 +/velocities_cache.json +/metrics_dict.csv 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..747df3b --- /dev/null +++ b/nodes/locality/C/ASEMD_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "37ff4d2a-5069-450c-b1e0-716d755cc277"} \ 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..2c37dab --- /dev/null +++ b/nodes/locality/C/ASEMD_8/.gitignore @@ -0,0 +1,4 @@ +/metrics_dict.csv +/velocities_cache.json +/trajectory.h5 +/model 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..7a06d77 --- /dev/null +++ b/nodes/locality/C/ASEMD_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d1cd5b46-70ad-4e45-b8bf-d65321dc7411"} \ 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..1700380 --- /dev/null +++ b/nodes/locality/C/AnalyseSingleForceSensitivity/node-meta.json @@ -0,0 +1 @@ +{"uuid": "7446b5f7-f267-47ed-a8f1-6dd6b890e4eb"} \ No newline at end of file diff --git a/nodes/locality/C/CP2KSinglePoint/.gitignore b/nodes/locality/C/CP2KSinglePoint/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/C/CP2KSinglePoint/node-meta.json b/nodes/locality/C/CP2KSinglePoint/node-meta.json new file mode 100644 index 0000000..e937d4c --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint/node-meta.json @@ -0,0 +1 @@ +{"uuid": "618ec2fd-209d-4b62-a298-0a3a25080337"} \ 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..4d6f7db --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_1/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k 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..d58197b --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "ebba941d-1de9-4490-b5b3-b0d52b6b944f"} \ 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..eccc266 --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "19f1ac39-a6d0-47ae-9ce4-20aef6dc9d33"} \ 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..4d6f7db --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_3/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k 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..bd5e7d4 --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "278a1a78-9301-462b-9d4e-e21ab255077c"} \ 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..d0f4574 --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_4/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 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..799f66b --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "8a8eb456-4032-4546-8998-e47b126ccf8e"} \ 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..94c6700 --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "201f1c2b-ca9f-4a39-9555-bb4cca33b592"} \ 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..545719b --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "7a95c787-458b-4c4d-890e-8d1dcf38c5bd"} \ 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..6d9d379 --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "2375bc23-b698-40d2-a347-fbfe8f3f0767"} \ 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..affc927 --- /dev/null +++ b/nodes/locality/C/CP2KSinglePoint_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "b66be2dc-5ad8-4e5e-929a-d85726ec561a"} \ 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..761c9ad --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_1_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "45645112-4c74-4c7e-8493-861431637611"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_1_constraint_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_1_constraint_list_0/node-meta.json new file mode 100644 index 0000000..3d36e9a --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_1_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "51fa7f14-c0a0-4dfa-8383-6a787626bfdf"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_1_thermostat/node-meta.json b/nodes/locality/C/locality_C_ASEMD_1_thermostat/node-meta.json new file mode 100644 index 0000000..12319ea --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_1_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "5348fe6c-1a58-4605-a5e1-fbd3acb109cd"} \ No newline at end of file diff --git a/nodes/locality/C/locality_C_ASEMD_2_checker_list_0/node-meta.json b/nodes/locality/C/locality_C_ASEMD_2_checker_list_0/node-meta.json new file mode 100644 index 0000000..6401331 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_2_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "5fc12fe4-1824-47a3-9d07-cf42ec98bde8"} \ 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..94d37a2 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_2_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "323b4320-1ab0-4b7c-8bf7-b783ca921fe7"} \ 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..1a993cc --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_2_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "7ade1400-18f4-4421-b106-d0dabdb0c04c"} \ 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..9f0c141 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_3_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "07c5bff1-282e-4846-b7a7-17e0d8e4f54d"} \ 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..70dca55 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_3_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "aedb3280-0a8e-4497-b4d4-cd1a29916562"} \ 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..fba2874 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_3_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f7f8fd5e-1428-4c4a-b211-9c1243c4c24b"} \ 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..dcdc12d --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_4_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "44061be9-83c4-4da4-8236-a0c46b79a0a7"} \ 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..c4d163e --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_4_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "4e3a91f6-56f1-4984-b659-0e6e8af48335"} \ 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..60b9e4c --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_4_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "89367e8f-7487-4368-a9b4-91e898c6d888"} \ 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..281736a --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_5_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "12e76ddc-1b39-44b9-8a69-104259a50625"} \ 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..b7e6ccd --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_5_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "a5bfb723-bfa8-4429-9d44-c8f74cbe8c0a"} \ 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..b60f46d --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_5_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "3143a821-3ce7-4c59-b1d8-19dcb1cfb761"} \ 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..5faa871 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_6_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "99a60268-14f4-4448-a6ec-a8343ba5879b"} \ 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..f453ef5 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_6_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "0eb4634b-9ca2-4f2c-bbf2-7c6749d71bc6"} \ 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..d4892a2 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_6_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e6e8ed38-48ae-486d-8af4-86b7a020fcbd"} \ 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..f00a7b9 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_7_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "c7dc8fa9-82c1-48f3-a9cf-cd36d9dfd89c"} \ 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..2eabe0b --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_7_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "776c1ff5-9c8a-4d18-b236-b52b01a3e07f"} \ 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..f59ed6f --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_7_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "7e6bd4c9-756c-4967-a378-02df6cbd73c9"} \ 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..96affcb --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_8_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "50a1afff-82df-4cba-9803-c48b6adacd9f"} \ 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..03f0a5e --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_8_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "9429936a-dd5b-4362-91a9-98fe08fadfab"} \ 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..c51dac7 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_8_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "52df6c2d-3081-4208-bfcb-5f645997b5a1"} \ 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..f49224e --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "036782d2-387c-4a2b-8d79-b1856b3b6a04"} \ 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..fa28e33 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "85a3768e-6c7a-4887-9e82-fb9e1f54dc81"} \ 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..f9d6ae7 --- /dev/null +++ b/nodes/locality/C/locality_C_ASEMD_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f2e47778-61f2-4e21-bf8a-cca7ec3ecf05"} \ No newline at end of file diff --git a/nodes/locality/F/ASEMD/.gitignore b/nodes/locality/F/ASEMD/.gitignore new file mode 100644 index 0000000..3ee5f7a --- /dev/null +++ b/nodes/locality/F/ASEMD/.gitignore @@ -0,0 +1,4 @@ +/model +/trajectory.h5 +/metrics_dict.csv +/velocities_cache.json diff --git a/nodes/locality/F/ASEMD/node-meta.json b/nodes/locality/F/ASEMD/node-meta.json new file mode 100644 index 0000000..b016557 --- /dev/null +++ b/nodes/locality/F/ASEMD/node-meta.json @@ -0,0 +1 @@ +{"uuid": "a9c5181d-8e41-4991-bd3d-feda417de6e6"} \ No newline at end of file diff --git a/nodes/locality/F/ASEMD/steps_before_stopping.json b/nodes/locality/F/ASEMD/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/F/ASEMD/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/F/ASEMD_1/.gitignore b/nodes/locality/F/ASEMD_1/.gitignore new file mode 100644 index 0000000..e0dd74f --- /dev/null +++ b/nodes/locality/F/ASEMD_1/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/metrics_dict.csv +/model +/velocities_cache.json diff --git a/nodes/locality/F/ASEMD_1/node-meta.json b/nodes/locality/F/ASEMD_1/node-meta.json new file mode 100644 index 0000000..cd44ff2 --- /dev/null +++ b/nodes/locality/F/ASEMD_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "2fee66ea-cd5a-4847-af06-30612a77e10b"} \ No newline at end of file diff --git a/nodes/locality/F/ASEMD_1/steps_before_stopping.json b/nodes/locality/F/ASEMD_1/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/F/ASEMD_1/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/F/ASEMD_2/.gitignore b/nodes/locality/F/ASEMD_2/.gitignore new file mode 100644 index 0000000..b2fad99 --- /dev/null +++ b/nodes/locality/F/ASEMD_2/.gitignore @@ -0,0 +1,4 @@ +/velocities_cache.json +/metrics_dict.csv +/trajectory.h5 +/model diff --git a/nodes/locality/F/ASEMD_2/node-meta.json b/nodes/locality/F/ASEMD_2/node-meta.json new file mode 100644 index 0000000..1d8d641 --- /dev/null +++ b/nodes/locality/F/ASEMD_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "ca910632-debd-4e1b-b3ee-78f562665666"} \ No newline at end of file diff --git a/nodes/locality/F/ASEMD_2/steps_before_stopping.json b/nodes/locality/F/ASEMD_2/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/F/ASEMD_2/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/F/ASEMD_3/.gitignore b/nodes/locality/F/ASEMD_3/.gitignore new file mode 100644 index 0000000..28ccee8 --- /dev/null +++ b/nodes/locality/F/ASEMD_3/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/velocities_cache.json +/metrics_dict.csv +/model diff --git a/nodes/locality/F/ASEMD_3/node-meta.json b/nodes/locality/F/ASEMD_3/node-meta.json new file mode 100644 index 0000000..f21170e --- /dev/null +++ b/nodes/locality/F/ASEMD_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "6ac889e5-269d-4fe8-b62f-dfc027588f26"} \ No newline at end of file diff --git a/nodes/locality/F/ASEMD_3/steps_before_stopping.json b/nodes/locality/F/ASEMD_3/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/F/ASEMD_3/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/F/ASEMD_4/.gitignore b/nodes/locality/F/ASEMD_4/.gitignore new file mode 100644 index 0000000..c0e3fbc --- /dev/null +++ b/nodes/locality/F/ASEMD_4/.gitignore @@ -0,0 +1,4 @@ +/velocities_cache.json +/model +/metrics_dict.csv +/trajectory.h5 diff --git a/nodes/locality/F/ASEMD_4/node-meta.json b/nodes/locality/F/ASEMD_4/node-meta.json new file mode 100644 index 0000000..2103e50 --- /dev/null +++ b/nodes/locality/F/ASEMD_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "4f549624-4147-422e-a883-225ee0319cf9"} \ No newline at end of file diff --git a/nodes/locality/F/ASEMD_4/steps_before_stopping.json b/nodes/locality/F/ASEMD_4/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/F/ASEMD_4/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/F/ASEMD_5/.gitignore b/nodes/locality/F/ASEMD_5/.gitignore new file mode 100644 index 0000000..5615995 --- /dev/null +++ b/nodes/locality/F/ASEMD_5/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/model +/metrics_dict.csv +/velocities_cache.json diff --git a/nodes/locality/F/ASEMD_5/node-meta.json b/nodes/locality/F/ASEMD_5/node-meta.json new file mode 100644 index 0000000..3ff98c6 --- /dev/null +++ b/nodes/locality/F/ASEMD_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "637914af-3118-462c-a720-e960d2716be2"} \ No newline at end of file diff --git a/nodes/locality/F/ASEMD_5/steps_before_stopping.json b/nodes/locality/F/ASEMD_5/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/F/ASEMD_5/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/F/ASEMD_6/.gitignore b/nodes/locality/F/ASEMD_6/.gitignore new file mode 100644 index 0000000..c0e3fbc --- /dev/null +++ b/nodes/locality/F/ASEMD_6/.gitignore @@ -0,0 +1,4 @@ +/velocities_cache.json +/model +/metrics_dict.csv +/trajectory.h5 diff --git a/nodes/locality/F/ASEMD_6/node-meta.json b/nodes/locality/F/ASEMD_6/node-meta.json new file mode 100644 index 0000000..d5468ae --- /dev/null +++ b/nodes/locality/F/ASEMD_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "549bff47-0fe1-4f3f-b56a-b4a48f1044d2"} \ No newline at end of file diff --git a/nodes/locality/F/ASEMD_6/steps_before_stopping.json b/nodes/locality/F/ASEMD_6/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/F/ASEMD_6/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/F/ASEMD_7/.gitignore b/nodes/locality/F/ASEMD_7/.gitignore new file mode 100644 index 0000000..dacf85c --- /dev/null +++ b/nodes/locality/F/ASEMD_7/.gitignore @@ -0,0 +1,4 @@ +/model +/metrics_dict.csv +/trajectory.h5 +/velocities_cache.json diff --git a/nodes/locality/F/ASEMD_7/node-meta.json b/nodes/locality/F/ASEMD_7/node-meta.json new file mode 100644 index 0000000..93c74e7 --- /dev/null +++ b/nodes/locality/F/ASEMD_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "08afaf70-cac3-4aaa-964a-44d4dac2facd"} \ No newline at end of file diff --git a/nodes/locality/F/ASEMD_7/steps_before_stopping.json b/nodes/locality/F/ASEMD_7/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/F/ASEMD_7/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/F/ASEMD_8/.gitignore b/nodes/locality/F/ASEMD_8/.gitignore new file mode 100644 index 0000000..1b0be38 --- /dev/null +++ b/nodes/locality/F/ASEMD_8/.gitignore @@ -0,0 +1,4 @@ +/model +/trajectory.h5 +/velocities_cache.json +/metrics_dict.csv diff --git a/nodes/locality/F/ASEMD_8/node-meta.json b/nodes/locality/F/ASEMD_8/node-meta.json new file mode 100644 index 0000000..2d25d4d --- /dev/null +++ b/nodes/locality/F/ASEMD_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "6dbd32bd-9122-469b-9982-33e1b45a2e3f"} \ No newline at end of file diff --git a/nodes/locality/F/ASEMD_8/steps_before_stopping.json b/nodes/locality/F/ASEMD_8/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/F/ASEMD_8/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/F/AnalyseSingleForceSensitivity/.gitignore b/nodes/locality/F/AnalyseSingleForceSensitivity/.gitignore new file mode 100644 index 0000000..e31d5d2 --- /dev/null +++ b/nodes/locality/F/AnalyseSingleForceSensitivity/.gitignore @@ -0,0 +1,2 @@ +/sensitivity.csv +/sensitivity.png diff --git a/nodes/locality/F/AnalyseSingleForceSensitivity/node-meta.json b/nodes/locality/F/AnalyseSingleForceSensitivity/node-meta.json new file mode 100644 index 0000000..4752bc4 --- /dev/null +++ b/nodes/locality/F/AnalyseSingleForceSensitivity/node-meta.json @@ -0,0 +1 @@ +{"uuid": "ac2da2d5-6da6-4ff2-a237-2094424fec73"} \ No newline at end of file diff --git a/nodes/locality/F/CP2KSinglePoint/.gitignore b/nodes/locality/F/CP2KSinglePoint/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/F/CP2KSinglePoint/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/F/CP2KSinglePoint/node-meta.json b/nodes/locality/F/CP2KSinglePoint/node-meta.json new file mode 100644 index 0000000..1ec3aae --- /dev/null +++ b/nodes/locality/F/CP2KSinglePoint/node-meta.json @@ -0,0 +1 @@ +{"uuid": "4672b9c8-78be-4f25-88d0-ee1bc29d63b9"} \ No newline at end of file diff --git a/nodes/locality/F/CP2KSinglePoint_1/.gitignore b/nodes/locality/F/CP2KSinglePoint_1/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/F/CP2KSinglePoint_1/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/F/CP2KSinglePoint_1/node-meta.json b/nodes/locality/F/CP2KSinglePoint_1/node-meta.json new file mode 100644 index 0000000..72e1dc7 --- /dev/null +++ b/nodes/locality/F/CP2KSinglePoint_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "92dd0e53-6120-4ebf-8ace-2a99952b630c"} \ No newline at end of file diff --git a/nodes/locality/F/CP2KSinglePoint_2/.gitignore b/nodes/locality/F/CP2KSinglePoint_2/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/F/CP2KSinglePoint_2/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/F/CP2KSinglePoint_2/node-meta.json b/nodes/locality/F/CP2KSinglePoint_2/node-meta.json new file mode 100644 index 0000000..7a17798 --- /dev/null +++ b/nodes/locality/F/CP2KSinglePoint_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "bba1ebf8-2129-4bb7-a4d3-299b055bb254"} \ No newline at end of file diff --git a/nodes/locality/F/CP2KSinglePoint_3/.gitignore b/nodes/locality/F/CP2KSinglePoint_3/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/F/CP2KSinglePoint_3/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/F/CP2KSinglePoint_3/node-meta.json b/nodes/locality/F/CP2KSinglePoint_3/node-meta.json new file mode 100644 index 0000000..45c9ed4 --- /dev/null +++ b/nodes/locality/F/CP2KSinglePoint_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "38449e1e-dd91-4744-937c-6ec3dcda2522"} \ No newline at end of file diff --git a/nodes/locality/F/CP2KSinglePoint_4/.gitignore b/nodes/locality/F/CP2KSinglePoint_4/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/F/CP2KSinglePoint_4/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/F/CP2KSinglePoint_4/node-meta.json b/nodes/locality/F/CP2KSinglePoint_4/node-meta.json new file mode 100644 index 0000000..cb09abf --- /dev/null +++ b/nodes/locality/F/CP2KSinglePoint_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "a4c3ab1e-2a1c-475d-b807-709f642e652f"} \ No newline at end of file diff --git a/nodes/locality/F/CP2KSinglePoint_5/.gitignore b/nodes/locality/F/CP2KSinglePoint_5/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/F/CP2KSinglePoint_5/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/F/CP2KSinglePoint_5/node-meta.json b/nodes/locality/F/CP2KSinglePoint_5/node-meta.json new file mode 100644 index 0000000..ef0cd04 --- /dev/null +++ b/nodes/locality/F/CP2KSinglePoint_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f90e26b2-ea7a-4d4a-9dd0-06e8ba57c745"} \ No newline at end of file diff --git a/nodes/locality/F/CP2KSinglePoint_6/.gitignore b/nodes/locality/F/CP2KSinglePoint_6/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/F/CP2KSinglePoint_6/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/F/CP2KSinglePoint_6/node-meta.json b/nodes/locality/F/CP2KSinglePoint_6/node-meta.json new file mode 100644 index 0000000..6ac1e08 --- /dev/null +++ b/nodes/locality/F/CP2KSinglePoint_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "7e47bf4a-d72d-4246-94e0-bf668e74e342"} \ No newline at end of file diff --git a/nodes/locality/F/CP2KSinglePoint_7/.gitignore b/nodes/locality/F/CP2KSinglePoint_7/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/F/CP2KSinglePoint_7/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/F/CP2KSinglePoint_7/node-meta.json b/nodes/locality/F/CP2KSinglePoint_7/node-meta.json new file mode 100644 index 0000000..f3dbb8d --- /dev/null +++ b/nodes/locality/F/CP2KSinglePoint_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "631ca69a-ef59-49f5-b5a8-3eb226b88fae"} \ No newline at end of file diff --git a/nodes/locality/F/CP2KSinglePoint_8/.gitignore b/nodes/locality/F/CP2KSinglePoint_8/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/F/CP2KSinglePoint_8/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/F/CP2KSinglePoint_8/node-meta.json b/nodes/locality/F/CP2KSinglePoint_8/node-meta.json new file mode 100644 index 0000000..a10428e --- /dev/null +++ b/nodes/locality/F/CP2KSinglePoint_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "eecf3bad-bdaf-4fc8-83c3-2839563ebf64"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_1_checker_list_0/node-meta.json b/nodes/locality/F/locality_F_ASEMD_1_checker_list_0/node-meta.json new file mode 100644 index 0000000..c2e71be --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_1_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f83863a1-631b-4dc0-91ca-e2f01a9a0a4a"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_1_constraint_list_0/node-meta.json b/nodes/locality/F/locality_F_ASEMD_1_constraint_list_0/node-meta.json new file mode 100644 index 0000000..536ee29 --- /dev/null +++ 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b/nodes/locality/F/locality_F_ASEMD_2_constraint_list_0/node-meta.json new file mode 100644 index 0000000..81c2caa --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_2_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "de4f216d-0fac-4447-b36d-8d53f847f8b9"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_2_thermostat/node-meta.json b/nodes/locality/F/locality_F_ASEMD_2_thermostat/node-meta.json new file mode 100644 index 0000000..45b940d --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_2_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e804ee95-8f73-4058-b12c-29cd06752b35"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_3_checker_list_0/node-meta.json b/nodes/locality/F/locality_F_ASEMD_3_checker_list_0/node-meta.json new file mode 100644 index 0000000..d4b889b --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_3_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "604285c6-2cdb-4d54-9a86-b7bafb5f2199"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_3_constraint_list_0/node-meta.json b/nodes/locality/F/locality_F_ASEMD_3_constraint_list_0/node-meta.json new file mode 100644 index 0000000..8e61dd7 --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_3_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "0087c86c-ad16-4b5d-b924-9388a1293301"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_3_thermostat/node-meta.json b/nodes/locality/F/locality_F_ASEMD_3_thermostat/node-meta.json new file mode 100644 index 0000000..13b0631 --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_3_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "6a58ab36-9731-4654-a318-67b3029f0a05"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_4_checker_list_0/node-meta.json b/nodes/locality/F/locality_F_ASEMD_4_checker_list_0/node-meta.json new file mode 100644 index 0000000..4a1a497 --- /dev/null +++ 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b/nodes/locality/F/locality_F_ASEMD_5_checker_list_0/node-meta.json new file mode 100644 index 0000000..4b2a687 --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_5_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "49f5daa0-cba5-444a-9d8b-194a5b0bd374"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_5_constraint_list_0/node-meta.json b/nodes/locality/F/locality_F_ASEMD_5_constraint_list_0/node-meta.json new file mode 100644 index 0000000..066a997 --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_5_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "aa5bd179-9941-4d01-8277-d2c31818ab8f"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_5_thermostat/node-meta.json b/nodes/locality/F/locality_F_ASEMD_5_thermostat/node-meta.json new file mode 100644 index 0000000..32aad8b --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_5_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "0c4567e1-82e1-4da2-b3b9-232b2a1edd32"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_6_checker_list_0/node-meta.json b/nodes/locality/F/locality_F_ASEMD_6_checker_list_0/node-meta.json new file mode 100644 index 0000000..f32d180 --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_6_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "37fd54e8-1939-4a50-ba3b-b83ecc9ce3f9"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_6_constraint_list_0/node-meta.json b/nodes/locality/F/locality_F_ASEMD_6_constraint_list_0/node-meta.json new file mode 100644 index 0000000..964b05b --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_6_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "75eca269-5b6f-4797-affa-ec303284ebf1"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_6_thermostat/node-meta.json b/nodes/locality/F/locality_F_ASEMD_6_thermostat/node-meta.json new file mode 100644 index 0000000..e69fa78 --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_6_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "dd830ef7-0a5a-4372-ad60-e2757e9a7fbc"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_7_checker_list_0/node-meta.json b/nodes/locality/F/locality_F_ASEMD_7_checker_list_0/node-meta.json new file mode 100644 index 0000000..7dfbfc8 --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_7_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "cb318b33-a9cf-4d28-9552-76c56adab3e1"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_7_constraint_list_0/node-meta.json b/nodes/locality/F/locality_F_ASEMD_7_constraint_list_0/node-meta.json new file mode 100644 index 0000000..275ed14 --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_7_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "8b518cb3-18a5-4292-a949-7c5caf643892"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_7_thermostat/node-meta.json b/nodes/locality/F/locality_F_ASEMD_7_thermostat/node-meta.json new file mode 100644 index 0000000..9777397 --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_7_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "8a2c68de-a93f-4156-b490-eb842db2119f"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_8_checker_list_0/node-meta.json b/nodes/locality/F/locality_F_ASEMD_8_checker_list_0/node-meta.json new file mode 100644 index 0000000..479a5be --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_8_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "74464892-96c4-4fc9-8c98-cbd5e6553fff"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_8_constraint_list_0/node-meta.json b/nodes/locality/F/locality_F_ASEMD_8_constraint_list_0/node-meta.json new file mode 100644 index 0000000..fa08380 --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_8_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "482a5c13-642e-4540-8dec-94d8471d5e29"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_8_thermostat/node-meta.json b/nodes/locality/F/locality_F_ASEMD_8_thermostat/node-meta.json new file mode 100644 index 0000000..4bcc891 --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_8_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "4d03237b-a543-48c1-a3aa-6f33ed0d4bb8"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_checker_list_0/node-meta.json b/nodes/locality/F/locality_F_ASEMD_checker_list_0/node-meta.json new file mode 100644 index 0000000..3b106de --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "7ca933fc-8e26-4fe7-80f8-fa007c863cd4"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_constraint_list_0/node-meta.json b/nodes/locality/F/locality_F_ASEMD_constraint_list_0/node-meta.json new file mode 100644 index 0000000..9853a96 --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "32f88222-4606-44d5-b851-56d65cbba127"} \ No newline at end of file diff --git a/nodes/locality/F/locality_F_ASEMD_thermostat/node-meta.json b/nodes/locality/F/locality_F_ASEMD_thermostat/node-meta.json new file mode 100644 index 0000000..6de114b --- /dev/null +++ b/nodes/locality/F/locality_F_ASEMD_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "97e06c7d-5f34-4e6b-8442-8460c452197b"} \ 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..1b6a2d9 --- /dev/null +++ b/nodes/locality/H/ASEMD/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/velocities_cache.json +/model +/metrics_dict.csv diff --git a/nodes/locality/H/ASEMD/node-meta.json b/nodes/locality/H/ASEMD/node-meta.json new file mode 100644 index 0000000..822215b --- /dev/null +++ b/nodes/locality/H/ASEMD/node-meta.json @@ -0,0 +1 @@ +{"uuid": "423cfaf0-bcac-4b96-a730-6ba41730e0c0"} \ 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..077e7d2 --- /dev/null +++ b/nodes/locality/H/ASEMD_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "a7f1d2db-a5f2-4a71-8f81-1009d4b689d2"} \ 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..dacf85c --- /dev/null +++ b/nodes/locality/H/ASEMD_2/.gitignore @@ -0,0 +1,4 @@ +/model +/metrics_dict.csv +/trajectory.h5 +/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..416ff01 --- /dev/null +++ b/nodes/locality/H/ASEMD_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "981dff5f-dacd-40ad-81d7-d90f56420c94"} \ 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..efcb5ec --- /dev/null +++ b/nodes/locality/H/ASEMD_3/.gitignore @@ -0,0 +1,4 @@ +/metrics_dict.csv +/model +/trajectory.h5 +/velocities_cache.json 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..a378289 --- /dev/null +++ b/nodes/locality/H/ASEMD_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "1e6a2f1f-4905-46d7-9fa3-811bee23ec26"} \ 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..28ccee8 --- /dev/null +++ b/nodes/locality/H/ASEMD_4/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/velocities_cache.json +/metrics_dict.csv +/model 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..40e2aca --- /dev/null +++ b/nodes/locality/H/ASEMD_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d62ee33d-0899-4486-833d-4fbfc525c67b"} \ 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..e0dd74f --- /dev/null +++ b/nodes/locality/H/ASEMD_5/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/metrics_dict.csv +/model +/velocities_cache.json 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..f6010c6 --- /dev/null +++ b/nodes/locality/H/ASEMD_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "eb88d9c7-377d-4831-9f98-442bea412c90"} \ 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..1b0be38 --- /dev/null +++ b/nodes/locality/H/ASEMD_6/.gitignore @@ -0,0 +1,4 @@ +/model +/trajectory.h5 +/velocities_cache.json +/metrics_dict.csv 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..a93d4c8 --- /dev/null +++ b/nodes/locality/H/ASEMD_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d0528c88-fddf-46a1-b4cb-4a07087041b1"} \ 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..e013d90 --- /dev/null +++ b/nodes/locality/H/ASEMD_7/.gitignore @@ -0,0 +1,4 @@ +/model +/metrics_dict.csv +/velocities_cache.json +/trajectory.h5 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..bc78731 --- /dev/null +++ b/nodes/locality/H/ASEMD_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "99a12a28-2994-41c6-85a0-fdd7255a3c87"} \ 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..bc59cfd --- /dev/null +++ b/nodes/locality/H/ASEMD_8/.gitignore @@ -0,0 +1,4 @@ +/metrics_dict.csv +/trajectory.h5 +/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..aab87ca --- /dev/null +++ b/nodes/locality/H/ASEMD_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "c7a55e2b-bfd9-4680-915b-ed457cb9acf7"} \ 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..bdf3cea --- /dev/null +++ b/nodes/locality/H/AnalyseSingleForceSensitivity/node-meta.json @@ -0,0 +1 @@ +{"uuid": "5e5a72b6-4674-4a10-b4a8-101d43b7bbca"} \ No newline at end of file diff --git a/nodes/locality/H/CP2KSinglePoint/.gitignore b/nodes/locality/H/CP2KSinglePoint/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/H/CP2KSinglePoint/node-meta.json b/nodes/locality/H/CP2KSinglePoint/node-meta.json new file mode 100644 index 0000000..4dfa244 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint/node-meta.json @@ -0,0 +1 @@ +{"uuid": "ac79b055-6c81-4f3a-900e-d40d07c4ada8"} \ 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..4d6f7db --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_1/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k 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..72be164 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "c285df1f-2a9f-414f-8998-48615942e433"} \ 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..4d6f7db --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_2/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k 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..32ddf93 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "5bb17386-87eb-4a9a-ae75-1849aeaae1e5"} \ 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..8ae7779 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d1daf924-435e-4b27-81d7-48559b45e5c9"} \ 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..d0f4574 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_4/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 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..b5db8fc --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "4ad93674-ba93-47c7-93a7-180712463c30"} \ 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..d0f4574 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_5/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 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..249fcf0 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "349def07-ea53-4612-92f3-f1401b203d7d"} \ 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..d0f4574 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_6/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 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..3e69028 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "eb6a4e98-fa48-4133-bc4f-c71602427c2c"} \ 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..732cde8 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "1efd9f25-e71c-4b48-be03-ae80d7b2d7a9"} \ 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..4d6f7db --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_8/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k 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..6914128 --- /dev/null +++ b/nodes/locality/H/CP2KSinglePoint_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "59facc9a-fdbd-4297-a409-d5e145bd99d0"} \ 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..e37e971 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_1_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "a8a7d388-9fa2-4b82-b4e4-d3ef48d7c3e7"} \ 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..5c159d3 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_1_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "001ff2d0-1ecc-41fd-bb89-d9bf7ce54ba5"} \ 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..5369e2a --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_1_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "5478a0f8-00c8-4589-9128-518c65e210ac"} \ 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..baba52a --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_2_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "3c147f44-e261-4c26-8ffb-55bf9b842e37"} \ 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..201eaa1 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_2_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "b0ebf86c-479d-4af3-a530-c604ffbad793"} \ 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..fc0a912 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_2_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "b4399639-fa92-47c6-b7f7-f82c8bb34155"} \ 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..b522660 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_3_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "a636bdbd-a0dc-4d7f-906c-c24d0c7f9941"} \ 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..bb24515 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_3_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "9ab74a45-0222-4cbb-ab4a-6676c9d6a1cb"} \ 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..5ca1bca --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_3_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e8e6de45-59f6-4fdf-81e7-d4f3e775c2f8"} \ 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..b440ea2 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_4_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "b7f74005-762b-4d80-a1d7-240d973b08c3"} \ 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..4181198 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_4_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d419d7f4-029f-47f2-8437-91bb4ffd4977"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_4_thermostat/node-meta.json b/nodes/locality/H/locality_H_ASEMD_4_thermostat/node-meta.json new file mode 100644 index 0000000..a3c9b1d --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_4_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "061b2bef-016e-417c-b19c-1d39f7ffd9b5"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_5_checker_list_0/node-meta.json b/nodes/locality/H/locality_H_ASEMD_5_checker_list_0/node-meta.json new file mode 100644 index 0000000..a8ad53b --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_5_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "2707ab5a-fa88-4e19-b120-25bb2984d54e"} \ No newline at end of file diff --git a/nodes/locality/H/locality_H_ASEMD_5_constraint_list_0/node-meta.json 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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..00aa61a --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_6_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "b58f148a-67f4-4aad-ad2b-bc98c235e068"} \ 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..eedb3a4 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_6_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "384e2bc1-c58b-4cd9-b2be-cd6dfb25030f"} \ 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..5490602 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_7_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "3e31309e-cd49-437a-a1ff-f3b2f15e23bb"} \ 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..0570bb5 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_7_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "57b0e4ab-1843-42db-9ba5-3903f89b289a"} \ 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..400f144 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_7_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "b5dfd39f-f9b5-45cd-850e-35b9565e3e19"} \ 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..d4bbd23 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_8_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e8a9efdd-41df-4543-86c6-da04cc795f57"} \ 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..bb6c77e --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_8_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "c7380471-d132-4cc3-b879-73e4095cf9d1"} \ 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..ca899c0 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_8_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "55b09c11-3e58-4e5e-8128-6824758a25c0"} \ 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..985e562 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "34330cd3-05ed-46d3-8906-fae4b031dbec"} \ 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..08099ee --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "3519d497-c94c-4177-ba3c-e10ef82a209a"} \ 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..ee689d6 --- /dev/null +++ b/nodes/locality/H/locality_H_ASEMD_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e7b0dd13-d235-4798-9113-78ca2a82c08f"} \ No newline at end of file diff --git a/nodes/locality/N/ASEMD/.gitignore b/nodes/locality/N/ASEMD/.gitignore new file mode 100644 index 0000000..5615995 --- /dev/null +++ b/nodes/locality/N/ASEMD/.gitignore @@ -0,0 +1,4 @@ +/trajectory.h5 +/model +/metrics_dict.csv +/velocities_cache.json diff --git a/nodes/locality/N/ASEMD/node-meta.json b/nodes/locality/N/ASEMD/node-meta.json new file mode 100644 index 0000000..ee5b655 --- /dev/null +++ b/nodes/locality/N/ASEMD/node-meta.json @@ -0,0 +1 @@ +{"uuid": "594a742e-9898-4795-b3cb-93990c2a321f"} \ No newline at end of file diff --git a/nodes/locality/N/ASEMD/steps_before_stopping.json b/nodes/locality/N/ASEMD/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/N/ASEMD/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/N/ASEMD_1/.gitignore b/nodes/locality/N/ASEMD_1/.gitignore new file mode 100644 index 0000000..8e1cce0 --- /dev/null +++ b/nodes/locality/N/ASEMD_1/.gitignore @@ -0,0 +1,4 @@ +/velocities_cache.json +/metrics_dict.csv +/model +/trajectory.h5 diff --git a/nodes/locality/N/ASEMD_1/node-meta.json b/nodes/locality/N/ASEMD_1/node-meta.json new file mode 100644 index 0000000..a2960d5 --- /dev/null +++ b/nodes/locality/N/ASEMD_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "716e6148-54b8-4554-bcf5-53e5a65a48b6"} \ No newline at end of file diff --git a/nodes/locality/N/ASEMD_1/steps_before_stopping.json b/nodes/locality/N/ASEMD_1/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/N/ASEMD_1/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/N/ASEMD_2/.gitignore b/nodes/locality/N/ASEMD_2/.gitignore new file mode 100644 index 0000000..3ee5f7a --- /dev/null +++ b/nodes/locality/N/ASEMD_2/.gitignore @@ -0,0 +1,4 @@ +/model +/trajectory.h5 +/metrics_dict.csv +/velocities_cache.json diff --git a/nodes/locality/N/ASEMD_2/node-meta.json b/nodes/locality/N/ASEMD_2/node-meta.json new file mode 100644 index 0000000..7d2b42f --- /dev/null +++ b/nodes/locality/N/ASEMD_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "5a5e5cc5-d8e2-4816-838b-a54635091481"} \ No newline at end of file diff --git a/nodes/locality/N/ASEMD_2/steps_before_stopping.json b/nodes/locality/N/ASEMD_2/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/N/ASEMD_2/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/N/ASEMD_3/.gitignore b/nodes/locality/N/ASEMD_3/.gitignore new file mode 100644 index 0000000..1b0be38 --- /dev/null +++ b/nodes/locality/N/ASEMD_3/.gitignore @@ -0,0 +1,4 @@ +/model +/trajectory.h5 +/velocities_cache.json +/metrics_dict.csv diff --git a/nodes/locality/N/ASEMD_3/node-meta.json b/nodes/locality/N/ASEMD_3/node-meta.json new file mode 100644 index 0000000..a9bc9d9 --- /dev/null +++ b/nodes/locality/N/ASEMD_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d90013ea-0907-4f4f-9773-d2ab4a3f2b6d"} \ No newline at end of file diff --git a/nodes/locality/N/ASEMD_3/steps_before_stopping.json b/nodes/locality/N/ASEMD_3/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/N/ASEMD_3/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/N/ASEMD_4/.gitignore b/nodes/locality/N/ASEMD_4/.gitignore new file mode 100644 index 0000000..962955e --- /dev/null +++ b/nodes/locality/N/ASEMD_4/.gitignore @@ -0,0 +1,4 @@ +/velocities_cache.json +/trajectory.h5 +/metrics_dict.csv +/model diff --git a/nodes/locality/N/ASEMD_4/node-meta.json b/nodes/locality/N/ASEMD_4/node-meta.json new file mode 100644 index 0000000..a28493c --- /dev/null +++ b/nodes/locality/N/ASEMD_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "623f5538-1bd3-4633-9996-f03f3ad14630"} \ No newline at end of file diff --git a/nodes/locality/N/ASEMD_4/steps_before_stopping.json b/nodes/locality/N/ASEMD_4/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/N/ASEMD_4/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/N/ASEMD_5/.gitignore b/nodes/locality/N/ASEMD_5/.gitignore new file mode 100644 index 0000000..25e71d8 --- /dev/null +++ b/nodes/locality/N/ASEMD_5/.gitignore @@ -0,0 +1,4 @@ +/metrics_dict.csv +/model +/velocities_cache.json +/trajectory.h5 diff --git a/nodes/locality/N/ASEMD_5/node-meta.json b/nodes/locality/N/ASEMD_5/node-meta.json new file mode 100644 index 0000000..25dcfab --- /dev/null +++ b/nodes/locality/N/ASEMD_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "8a74b4d4-6009-447c-b60d-c13b73dfd91b"} \ No newline at end of file diff --git a/nodes/locality/N/ASEMD_5/steps_before_stopping.json b/nodes/locality/N/ASEMD_5/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/N/ASEMD_5/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/N/ASEMD_6/.gitignore b/nodes/locality/N/ASEMD_6/.gitignore new file mode 100644 index 0000000..25e71d8 --- /dev/null +++ b/nodes/locality/N/ASEMD_6/.gitignore @@ -0,0 +1,4 @@ +/metrics_dict.csv +/model +/velocities_cache.json +/trajectory.h5 diff --git a/nodes/locality/N/ASEMD_6/node-meta.json b/nodes/locality/N/ASEMD_6/node-meta.json new file mode 100644 index 0000000..4a7c802 --- /dev/null +++ b/nodes/locality/N/ASEMD_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e14cfa25-a47c-4511-b1ef-3f9e99eab52d"} \ No newline at end of file diff --git a/nodes/locality/N/ASEMD_6/steps_before_stopping.json b/nodes/locality/N/ASEMD_6/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/N/ASEMD_6/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/N/ASEMD_7/.gitignore b/nodes/locality/N/ASEMD_7/.gitignore new file mode 100644 index 0000000..7ac156d --- /dev/null +++ b/nodes/locality/N/ASEMD_7/.gitignore @@ -0,0 +1,4 @@ +/velocities_cache.json +/trajectory.h5 +/model +/metrics_dict.csv diff --git a/nodes/locality/N/ASEMD_7/node-meta.json b/nodes/locality/N/ASEMD_7/node-meta.json new file mode 100644 index 0000000..333db4c --- /dev/null +++ b/nodes/locality/N/ASEMD_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f41a4248-1447-4a6e-8f54-8a58baf8b8cd"} \ No newline at end of file diff --git a/nodes/locality/N/ASEMD_7/steps_before_stopping.json b/nodes/locality/N/ASEMD_7/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/N/ASEMD_7/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/N/ASEMD_8/.gitignore b/nodes/locality/N/ASEMD_8/.gitignore new file mode 100644 index 0000000..4494fdd --- /dev/null +++ b/nodes/locality/N/ASEMD_8/.gitignore @@ -0,0 +1,4 @@ +/model +/velocities_cache.json +/trajectory.h5 +/metrics_dict.csv diff --git a/nodes/locality/N/ASEMD_8/node-meta.json b/nodes/locality/N/ASEMD_8/node-meta.json new file mode 100644 index 0000000..fcb63af --- /dev/null +++ b/nodes/locality/N/ASEMD_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "59c0a669-041e-4947-8967-e4255151a26e"} \ No newline at end of file diff --git a/nodes/locality/N/ASEMD_8/steps_before_stopping.json b/nodes/locality/N/ASEMD_8/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/locality/N/ASEMD_8/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/locality/N/AnalyseSingleForceSensitivity/.gitignore b/nodes/locality/N/AnalyseSingleForceSensitivity/.gitignore new file mode 100644 index 0000000..b711c41 --- /dev/null +++ b/nodes/locality/N/AnalyseSingleForceSensitivity/.gitignore @@ -0,0 +1,2 @@ +/sensitivity.png +/sensitivity.csv diff --git a/nodes/locality/N/AnalyseSingleForceSensitivity/node-meta.json b/nodes/locality/N/AnalyseSingleForceSensitivity/node-meta.json new file mode 100644 index 0000000..b6c2e70 --- /dev/null +++ b/nodes/locality/N/AnalyseSingleForceSensitivity/node-meta.json @@ -0,0 +1 @@ +{"uuid": "7b36327a-6f76-42e2-829f-7e9e4b68ed8e"} \ No newline at end of file diff --git a/nodes/locality/N/CP2KSinglePoint/.gitignore b/nodes/locality/N/CP2KSinglePoint/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/N/CP2KSinglePoint/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/N/CP2KSinglePoint/node-meta.json b/nodes/locality/N/CP2KSinglePoint/node-meta.json new file mode 100644 index 0000000..dab7dc2 --- /dev/null +++ b/nodes/locality/N/CP2KSinglePoint/node-meta.json @@ -0,0 +1 @@ +{"uuid": "5c653372-31e1-43ae-a18c-da2480f1fe58"} \ No newline at end of file diff --git a/nodes/locality/N/CP2KSinglePoint_1/.gitignore b/nodes/locality/N/CP2KSinglePoint_1/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/N/CP2KSinglePoint_1/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/N/CP2KSinglePoint_1/node-meta.json b/nodes/locality/N/CP2KSinglePoint_1/node-meta.json new file mode 100644 index 0000000..415eeca --- /dev/null +++ b/nodes/locality/N/CP2KSinglePoint_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "26fa21b9-5ec7-4417-8d50-228c728cb287"} \ No newline at end of file diff --git a/nodes/locality/N/CP2KSinglePoint_2/.gitignore b/nodes/locality/N/CP2KSinglePoint_2/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/N/CP2KSinglePoint_2/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/N/CP2KSinglePoint_2/node-meta.json b/nodes/locality/N/CP2KSinglePoint_2/node-meta.json new file mode 100644 index 0000000..5f11f2b --- /dev/null +++ b/nodes/locality/N/CP2KSinglePoint_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "ca4b7a61-6863-443e-911f-212bdedbe4af"} \ No newline at end of file diff --git a/nodes/locality/N/CP2KSinglePoint_3/.gitignore b/nodes/locality/N/CP2KSinglePoint_3/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/N/CP2KSinglePoint_3/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/N/CP2KSinglePoint_3/node-meta.json b/nodes/locality/N/CP2KSinglePoint_3/node-meta.json new file mode 100644 index 0000000..f97a97c --- /dev/null +++ b/nodes/locality/N/CP2KSinglePoint_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "451f9204-0ea5-45ce-a913-1a6a724e813e"} \ No newline at end of file diff --git a/nodes/locality/N/CP2KSinglePoint_4/.gitignore b/nodes/locality/N/CP2KSinglePoint_4/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/N/CP2KSinglePoint_4/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/N/CP2KSinglePoint_4/node-meta.json b/nodes/locality/N/CP2KSinglePoint_4/node-meta.json new file mode 100644 index 0000000..4ca09e0 --- /dev/null +++ b/nodes/locality/N/CP2KSinglePoint_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "b0bedc3e-5c43-4379-83a6-d3a1b0fe0845"} \ No newline at end of file diff --git a/nodes/locality/N/CP2KSinglePoint_5/.gitignore b/nodes/locality/N/CP2KSinglePoint_5/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/N/CP2KSinglePoint_5/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/N/CP2KSinglePoint_5/node-meta.json b/nodes/locality/N/CP2KSinglePoint_5/node-meta.json new file mode 100644 index 0000000..c4061a2 --- /dev/null +++ b/nodes/locality/N/CP2KSinglePoint_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "34f7f98e-8028-41e6-8225-e5b5c2c0f5a7"} \ No newline at end of file diff --git a/nodes/locality/N/CP2KSinglePoint_6/.gitignore b/nodes/locality/N/CP2KSinglePoint_6/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/N/CP2KSinglePoint_6/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/N/CP2KSinglePoint_6/node-meta.json b/nodes/locality/N/CP2KSinglePoint_6/node-meta.json new file mode 100644 index 0000000..5df72a1 --- /dev/null +++ b/nodes/locality/N/CP2KSinglePoint_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "bf137622-ceb9-4e88-a348-b58be1bfa07b"} \ No newline at end of file diff --git a/nodes/locality/N/CP2KSinglePoint_7/.gitignore b/nodes/locality/N/CP2KSinglePoint_7/.gitignore new file mode 100644 index 0000000..d0f4574 --- /dev/null +++ b/nodes/locality/N/CP2KSinglePoint_7/.gitignore @@ -0,0 +1,2 @@ +/cp2k +/atoms.h5 diff --git a/nodes/locality/N/CP2KSinglePoint_7/node-meta.json b/nodes/locality/N/CP2KSinglePoint_7/node-meta.json new file mode 100644 index 0000000..cbe5ac7 --- /dev/null +++ b/nodes/locality/N/CP2KSinglePoint_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "dd017e59-6977-4b7a-8073-03d0e117c5ff"} \ No newline at end of file diff --git a/nodes/locality/N/CP2KSinglePoint_8/.gitignore b/nodes/locality/N/CP2KSinglePoint_8/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/locality/N/CP2KSinglePoint_8/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/locality/N/CP2KSinglePoint_8/node-meta.json b/nodes/locality/N/CP2KSinglePoint_8/node-meta.json new file mode 100644 index 0000000..f87ede9 --- /dev/null +++ b/nodes/locality/N/CP2KSinglePoint_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "27c5a286-0de5-4e39-8423-f8a1a8323a0b"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_1_checker_list_0/node-meta.json b/nodes/locality/N/locality_N_ASEMD_1_checker_list_0/node-meta.json new file mode 100644 index 0000000..eed8d4e --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_1_checker_list_0/node-meta.json @@ -0,0 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0000000..83756b5 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_2_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "1ef1b1aa-4b3b-4819-8b41-a44159030514"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_2_constraint_list_0/node-meta.json b/nodes/locality/N/locality_N_ASEMD_2_constraint_list_0/node-meta.json new file mode 100644 index 0000000..4931fcc --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_2_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "182290ec-8134-47e6-8a9f-b5a56278b569"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_2_thermostat/node-meta.json b/nodes/locality/N/locality_N_ASEMD_2_thermostat/node-meta.json new file mode 100644 index 0000000..515c435 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_2_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "7559518a-6206-44e0-9b62-d25c64d03234"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_3_checker_list_0/node-meta.json b/nodes/locality/N/locality_N_ASEMD_3_checker_list_0/node-meta.json new file mode 100644 index 0000000..e087705 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_3_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "2f15ce85-a224-4c6b-9a46-ed6b83ca7b60"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_3_constraint_list_0/node-meta.json b/nodes/locality/N/locality_N_ASEMD_3_constraint_list_0/node-meta.json new file mode 100644 index 0000000..aafc510 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_3_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d69998df-8731-4f82-9407-5311483eb871"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_3_thermostat/node-meta.json b/nodes/locality/N/locality_N_ASEMD_3_thermostat/node-meta.json new file mode 100644 index 0000000..52ab509 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_3_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "970c3d4f-8328-4a7b-95ec-2d626a85ddbf"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_4_checker_list_0/node-meta.json b/nodes/locality/N/locality_N_ASEMD_4_checker_list_0/node-meta.json new file mode 100644 index 0000000..5068db5 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_4_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "c95a15ba-9084-4cff-9424-6ec7c2009d39"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_4_constraint_list_0/node-meta.json b/nodes/locality/N/locality_N_ASEMD_4_constraint_list_0/node-meta.json new file mode 100644 index 0000000..0ce14f1 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_4_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "44df872c-52ba-4bb3-b2a3-c7e5280e3e37"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_4_thermostat/node-meta.json b/nodes/locality/N/locality_N_ASEMD_4_thermostat/node-meta.json new file mode 100644 index 0000000..a36fcb5 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_4_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "91cdb255-2598-41dc-bf9d-7b2fe5315f4f"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_5_checker_list_0/node-meta.json b/nodes/locality/N/locality_N_ASEMD_5_checker_list_0/node-meta.json new file mode 100644 index 0000000..76a2ff9 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_5_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "c5f018dd-6f45-4270-8312-50561cdf1d9f"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_5_constraint_list_0/node-meta.json b/nodes/locality/N/locality_N_ASEMD_5_constraint_list_0/node-meta.json new file mode 100644 index 0000000..10798b1 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_5_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "a8084129-b4a7-448a-b4ab-f1d4ae523ed6"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_5_thermostat/node-meta.json b/nodes/locality/N/locality_N_ASEMD_5_thermostat/node-meta.json new file mode 100644 index 0000000..252d1e1 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_5_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "30bfcf87-7023-42ae-9db6-f2ef3aa06e89"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_6_checker_list_0/node-meta.json b/nodes/locality/N/locality_N_ASEMD_6_checker_list_0/node-meta.json new file mode 100644 index 0000000..0067c83 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_6_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "ed046add-eb95-435a-a17e-68db43119391"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_6_constraint_list_0/node-meta.json b/nodes/locality/N/locality_N_ASEMD_6_constraint_list_0/node-meta.json new file mode 100644 index 0000000..2f12576 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_6_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "2f606ce6-6fb0-4781-bbfc-3c6c8e3067c8"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_6_thermostat/node-meta.json b/nodes/locality/N/locality_N_ASEMD_6_thermostat/node-meta.json new file mode 100644 index 0000000..9734747 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_6_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "ac4675fe-228f-49ed-ad0b-956cbe665263"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_7_checker_list_0/node-meta.json b/nodes/locality/N/locality_N_ASEMD_7_checker_list_0/node-meta.json new file mode 100644 index 0000000..a7b1385 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_7_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e57e19f6-5484-4ddd-9e35-e96b24d721ab"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_7_constraint_list_0/node-meta.json b/nodes/locality/N/locality_N_ASEMD_7_constraint_list_0/node-meta.json new file mode 100644 index 0000000..adcfe4c --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_7_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "8f51c920-91f1-4355-9a51-8db2fb43c52b"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_7_thermostat/node-meta.json b/nodes/locality/N/locality_N_ASEMD_7_thermostat/node-meta.json new file mode 100644 index 0000000..42a5bb2 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_7_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f75326a5-ade4-48c7-b068-6978501e08d3"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_8_checker_list_0/node-meta.json b/nodes/locality/N/locality_N_ASEMD_8_checker_list_0/node-meta.json new file mode 100644 index 0000000..e5e0b3a --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_8_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f71ebe3d-68fe-4566-a282-cf45faaf92de"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_8_constraint_list_0/node-meta.json b/nodes/locality/N/locality_N_ASEMD_8_constraint_list_0/node-meta.json new file mode 100644 index 0000000..7741ce7 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_8_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "bcf67edf-5531-4d94-b934-c7bb6495930e"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_8_thermostat/node-meta.json b/nodes/locality/N/locality_N_ASEMD_8_thermostat/node-meta.json new file mode 100644 index 0000000..c600317 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_8_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f60619cd-a839-4b9b-a95b-a224ca6e19f5"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_checker_list_0/node-meta.json b/nodes/locality/N/locality_N_ASEMD_checker_list_0/node-meta.json new file mode 100644 index 0000000..bf9e384 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_checker_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "85ea3217-3a03-48e9-878b-d5d6bfde2eea"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_constraint_list_0/node-meta.json b/nodes/locality/N/locality_N_ASEMD_constraint_list_0/node-meta.json new file mode 100644 index 0000000..a6db8df --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_constraint_list_0/node-meta.json @@ -0,0 +1 @@ +{"uuid": "33eba26c-a639-43ae-abf6-b0cf0217ff13"} \ No newline at end of file diff --git a/nodes/locality/N/locality_N_ASEMD_thermostat/node-meta.json b/nodes/locality/N/locality_N_ASEMD_thermostat/node-meta.json new file mode 100644 index 0000000..e4ea838 --- /dev/null +++ b/nodes/locality/N/locality_N_ASEMD_thermostat/node-meta.json @@ -0,0 +1 @@ +{"uuid": "7dd19fb5-e83e-43f6-9d65-ae45bce6bf60"} \ No newline at end of file diff --git a/params.yaml b/params.yaml index 1a92046..5bd2024 100644 --- a/params.yaml +++ b/params.yaml @@ -1485,3 +1485,911 @@ initial_model_MLModel_1: use_energy: true use_forces: true use_stresses: false +locality_C_ASEMD: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_C_ASEMD_1: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_C_ASEMD_1_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_C_ASEMD_1_constraint_list_0: + atom_id: 0 + atom_type: C + radius: 2 +locality_C_ASEMD_1_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_C_ASEMD_2: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_C_ASEMD_2_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_C_ASEMD_2_constraint_list_0: + atom_id: 0 + atom_type: C + radius: 3 +locality_C_ASEMD_2_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_C_ASEMD_3: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_C_ASEMD_3_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_C_ASEMD_3_constraint_list_0: + atom_id: 0 + atom_type: C + radius: 4 +locality_C_ASEMD_3_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_C_ASEMD_4: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_C_ASEMD_4_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_C_ASEMD_4_constraint_list_0: + atom_id: 0 + atom_type: C + radius: 5 +locality_C_ASEMD_4_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_C_ASEMD_5: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_C_ASEMD_5_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_C_ASEMD_5_constraint_list_0: + atom_id: 0 + atom_type: C + radius: 6 +locality_C_ASEMD_5_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_C_ASEMD_6: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_C_ASEMD_6_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_C_ASEMD_6_constraint_list_0: + atom_id: 0 + atom_type: C + radius: 7 +locality_C_ASEMD_6_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_C_ASEMD_7: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_C_ASEMD_7_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_C_ASEMD_7_constraint_list_0: + atom_id: 0 + atom_type: C + radius: 8 +locality_C_ASEMD_7_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_C_ASEMD_8: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_C_ASEMD_8_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_C_ASEMD_8_constraint_list_0: + atom_id: 0 + atom_type: C + radius: 9 +locality_C_ASEMD_8_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_C_ASEMD_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_C_ASEMD_constraint_list_0: + atom_id: 0 + atom_type: C + radius: 1 +locality_C_ASEMD_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_C_AnalyseSingleForceSensitivity: + alpha: 0.05 +locality_F_ASEMD: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_F_ASEMD_1: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_F_ASEMD_1_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_F_ASEMD_1_constraint_list_0: + atom_id: 0 + atom_type: F + radius: 2 +locality_F_ASEMD_1_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_F_ASEMD_2: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_F_ASEMD_2_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_F_ASEMD_2_constraint_list_0: + atom_id: 0 + atom_type: F + radius: 3 +locality_F_ASEMD_2_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_F_ASEMD_3: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_F_ASEMD_3_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_F_ASEMD_3_constraint_list_0: + atom_id: 0 + atom_type: F + radius: 4 +locality_F_ASEMD_3_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_F_ASEMD_4: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_F_ASEMD_4_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_F_ASEMD_4_constraint_list_0: + atom_id: 0 + atom_type: F + radius: 5 +locality_F_ASEMD_4_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_F_ASEMD_5: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_F_ASEMD_5_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_F_ASEMD_5_constraint_list_0: + atom_id: 0 + atom_type: F + radius: 6 +locality_F_ASEMD_5_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_F_ASEMD_6: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_F_ASEMD_6_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_F_ASEMD_6_constraint_list_0: + atom_id: 0 + atom_type: F + radius: 7 +locality_F_ASEMD_6_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_F_ASEMD_7: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_F_ASEMD_7_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_F_ASEMD_7_constraint_list_0: + atom_id: 0 + atom_type: F + radius: 8 +locality_F_ASEMD_7_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_F_ASEMD_8: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_F_ASEMD_8_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_F_ASEMD_8_constraint_list_0: + atom_id: 0 + atom_type: F + radius: 9 +locality_F_ASEMD_8_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_F_ASEMD_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_F_ASEMD_constraint_list_0: + atom_id: 0 + atom_type: F + radius: 1 +locality_F_ASEMD_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_F_AnalyseSingleForceSensitivity: + alpha: 0.05 +locality_H_ASEMD: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_H_ASEMD_1: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_H_ASEMD_1_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_H_ASEMD_1_constraint_list_0: + atom_id: 0 + atom_type: H + radius: 2 +locality_H_ASEMD_1_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_H_ASEMD_2: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_H_ASEMD_2_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_H_ASEMD_2_constraint_list_0: + atom_id: 0 + atom_type: H + radius: 3 +locality_H_ASEMD_2_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_H_ASEMD_3: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_H_ASEMD_3_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_H_ASEMD_3_constraint_list_0: + atom_id: 0 + atom_type: H + radius: 4 +locality_H_ASEMD_3_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_H_ASEMD_4: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_H_ASEMD_4_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_H_ASEMD_4_constraint_list_0: + atom_id: 0 + atom_type: H + radius: 5 +locality_H_ASEMD_4_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_H_ASEMD_5: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_H_ASEMD_5_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_H_ASEMD_5_constraint_list_0: + atom_id: 0 + atom_type: H + radius: 6 +locality_H_ASEMD_5_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_H_ASEMD_6: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_H_ASEMD_6_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_H_ASEMD_6_constraint_list_0: + atom_id: 0 + atom_type: H + radius: 7 +locality_H_ASEMD_6_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_H_ASEMD_7: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_H_ASEMD_7_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_H_ASEMD_7_constraint_list_0: + atom_id: 0 + atom_type: H + radius: 8 +locality_H_ASEMD_7_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_H_ASEMD_8: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_H_ASEMD_8_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_H_ASEMD_8_constraint_list_0: + atom_id: 0 + atom_type: H + radius: 9 +locality_H_ASEMD_8_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_H_ASEMD_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_H_ASEMD_constraint_list_0: + atom_id: 0 + atom_type: H + radius: 1 +locality_H_ASEMD_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_H_AnalyseSingleForceSensitivity: + alpha: 0.05 +locality_N_ASEMD: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_N_ASEMD_1: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_N_ASEMD_1_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_N_ASEMD_1_constraint_list_0: + atom_id: 0 + atom_type: N + radius: 2 +locality_N_ASEMD_1_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_N_ASEMD_2: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_N_ASEMD_2_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_N_ASEMD_2_constraint_list_0: + atom_id: 0 + atom_type: N + radius: 3 +locality_N_ASEMD_2_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_N_ASEMD_3: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_N_ASEMD_3_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_N_ASEMD_3_constraint_list_0: + atom_id: 0 + atom_type: N + radius: 4 +locality_N_ASEMD_3_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_N_ASEMD_4: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_N_ASEMD_4_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_N_ASEMD_4_constraint_list_0: + atom_id: 0 + atom_type: N + radius: 5 +locality_N_ASEMD_4_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_N_ASEMD_5: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_N_ASEMD_5_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_N_ASEMD_5_constraint_list_0: + atom_id: 0 + atom_type: N + radius: 6 +locality_N_ASEMD_5_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_N_ASEMD_6: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_N_ASEMD_6_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_N_ASEMD_6_constraint_list_0: + atom_id: 0 + atom_type: N + radius: 7 +locality_N_ASEMD_6_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_N_ASEMD_7: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_N_ASEMD_7_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_N_ASEMD_7_constraint_list_0: + atom_id: 0 + atom_type: N + radius: 8 +locality_N_ASEMD_7_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_N_ASEMD_8: + data_id: -1 + dump_rate: 1000 + init_temperature: null + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1000 + steps: 7000 +locality_N_ASEMD_8_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_N_ASEMD_8_constraint_list_0: + atom_id: 0 + atom_type: N + radius: 9 +locality_N_ASEMD_8_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_N_ASEMD_checker_list_0: + larger_only: true + max_std: null + max_value: 2.0 + minimum_window_size: 1 + value: energy_uncertainty + window_size: 500 +locality_N_ASEMD_constraint_list_0: + atom_id: 0 + atom_type: N + radius: 1 +locality_N_ASEMD_thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 +locality_N_AnalyseSingleForceSensitivity: + alpha: 0.05 diff --git a/submit_single_multi.sh b/submit_single_multi.sh index 258185c..49c07f8 100644 --- a/submit_single_multi.sh +++ b/submit_single_multi.sh @@ -1,10 +1,10 @@ #!/bin/bash #SBATCH --partition=single #SBATCH --ntasks=8 -#SBATCH --cpus-per-task=8 -#SBATCH --time=48:00:00 +#SBATCH --cpus-per-task=4 +#SBATCH --time=24:00:00 #SBATCH --gres=gpu:1 -#SBATCH --mem=32gb +#SBATCH --mem=16gb source ~/.bashrc @@ -14,6 +14,4 @@ module load compiler/gnu module load mpi/openmpi conda activate ips_apax -python main.py - dvc repro diff --git a/zntrack.json b/zntrack.json index ca911d3..d545d6d 100644 --- a/zntrack.json +++ b/zntrack.json @@ -16121,5 +16121,6469 @@ "_type": "pathlib.Path", "value": "nodes/metrics/PredictionMetrics" } + }, + "locality_N_ASEMD_checker_list_0": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/locality/N/locality_N_ASEMD_checker_list_0" + } + }, + "locality_N_ASEMD": { + "checker_list": [ + { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ThresholdCheck", + "name": "locality_N_ASEMD_checker_list_0", + "remote": null, + "rev": null + } + } + ], + "constraint_list": [ + { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "FixedSphereConstraint", + "name": "locality_N_ASEMD_constraint_list_0", + "remote": null, + "rev": null + } + } + ], + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "GeoOpt_ASEGeoOpt", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "init_velocities": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "EnsembleModel", + "name": "AL9_model_EnsembleModel", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "model_outs": { + "_type": "pathlib.Path", + "value": "$nwd$/model" + }, + "modifier": null, + "thermostat": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "LangevinThermostat", + "name": "locality_N_ASEMD_thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/locality/N/ASEMD" + } + }, + "locality_N_ASEMD_constraint_list_0": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/locality/N/locality_N_ASEMD_constraint_list_0" + } + }, + "locality_N_ASEMD_thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/locality/N/locality_N_ASEMD_thermostat" + } + }, + "locality_N_CP2KSinglePoint": { + "cp2k_directory": { + 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