From 7c09e12cfee3717b616a90876a32f4c2ff72285e Mon Sep 17 00:00:00 2001 From: PythonFZ Date: Fri, 2 Feb 2024 10:26:58 +0100 Subject: [PATCH 1/2] perpare AIMDs --- config/cp2k_no_c9.yaml | 59 + dvc.yaml | 559 ++++++- main.py | 22 +- nodes/uncorr_AIMD/ASEMD/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_1/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_10/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_11/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_12/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_13/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_14/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_15/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_16/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_17/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_18/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_19/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_2/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_3/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_4/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_5/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_6/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_7/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_8/.gitignore | 3 + nodes/uncorr_AIMD/ASEMD_9/.gitignore | 3 + nodes/uncorr_AIMD/CP2KSinglePoint/.gitignore | 2 + .../ConfigurationSelection/.gitignore | 2 + params.yaml | 345 ++++ zntrack.json | 1432 +++++++++++++++++ 27 files changed, 2426 insertions(+), 55 deletions(-) create mode 100644 config/cp2k_no_c9.yaml create mode 100644 nodes/uncorr_AIMD/ASEMD/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_1/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_10/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_11/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_12/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_13/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_14/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_15/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_16/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_17/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_18/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_19/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_2/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_3/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_4/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_5/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_6/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_7/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_8/.gitignore create mode 100644 nodes/uncorr_AIMD/ASEMD_9/.gitignore create mode 100644 nodes/uncorr_AIMD/CP2KSinglePoint/.gitignore create mode 100644 nodes/uncorr_AIMD/ConfigurationSelection/.gitignore diff --git a/config/cp2k_no_c9.yaml b/config/cp2k_no_c9.yaml new file mode 100644 index 0000000..9ba0b99 --- /dev/null +++ b/config/cp2k_no_c9.yaml @@ -0,0 +1,59 @@ +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: + parametrization: B97-3c + 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: false + short_range_correction: false + 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 diff --git a/dvc.yaml b/dvc.yaml index d3aee8d..284734e 100644 --- a/dvc.yaml +++ b/dvc.yaml @@ -352,7 +352,7 @@ stages: - nodes/ML0/MLModel/val_atoms.extxyz params: - ML0_MLModel - - config/initial_model.yaml: null + - config/initial_model.yaml: ML0_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML0_Prediction deps: @@ -462,7 +462,7 @@ stages: - nodes/ML10/CP2KSinglePoint/atoms.h5 - nodes/ML10/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: null + - config/cp2k.yaml: ML10_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML10_ConfigurationSelection deps: @@ -675,7 +675,7 @@ stages: - nodes/ML10/MLModel/val_atoms.extxyz params: - ML10_MLModel - - config/initial_model.yaml: null + - config/initial_model.yaml: ML10_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML10_Prediction deps: @@ -735,7 +735,7 @@ stages: - nodes/ML11_MultiPack/CP2KSinglePoint/atoms.h5 - nodes/ML11_MultiPack/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: null + - config/cp2k.yaml: ML11_MultiPack_EnergyHistogram: cmd: zntrack run ipsuite.nodes.EnergyHistogram --name ML11_MultiPack_EnergyHistogram deps: @@ -898,7 +898,7 @@ stages: - nodes/ML11_MultiPack/MLModel/val_atoms.extxyz params: - ML11_MultiPack_MLModel - - config/initial_model.yaml: null + - config/initial_model.yaml: ML11_MultiPack_MultiPackmol: cmd: zntrack run ipsuite.nodes.MultiPackmol --name ML11_MultiPack_MultiPackmol deps: @@ -1056,7 +1056,7 @@ stages: - nodes/ML12/CP2KSinglePoint/atoms.h5 - nodes/ML12/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: null + - config/cp2k.yaml: ML12_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML12_ConfigurationSelection deps: @@ -1293,7 +1293,7 @@ stages: - nodes/ML12/MLModel/val_atoms.extxyz params: - ML12_MLModel - - config/initial_model.yaml: null + - config/initial_model.yaml: ML12_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML12_Prediction deps: @@ -1379,7 +1379,7 @@ stages: - nodes/ML13/CP2KSinglePoint/atoms.h5 - nodes/ML13/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: null + - config/cp2k.yaml: ML13_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML13_ConfigurationSelection deps: @@ -1515,7 +1515,7 @@ stages: - nodes/ML13/MLModel/val_atoms.extxyz params: - ML13_MLModel - - config/initial_model.yaml: null + - config/initial_model.yaml: ML13_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML13_Prediction deps: @@ -1602,7 +1602,7 @@ stages: - nodes/ML14/CP2KSinglePoint/atoms.h5 - nodes/ML14/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: null + - config/cp2k.yaml: ML14_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML14_ConfigurationSelection deps: @@ -1872,7 +1872,7 @@ stages: - nodes/ML14/MLModel/val_atoms.extxyz params: - ML14_MLModel - - config/initial_model.yaml: null + - config/initial_model.yaml: ML14_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML14_Prediction deps: @@ -1960,7 +1960,7 @@ stages: - nodes/ML15/CP2KSinglePoint/atoms.h5 - nodes/ML15/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: null + - config/cp2k.yaml: ML15_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML15_ConfigurationSelection deps: @@ -2240,7 +2240,7 @@ stages: - nodes/ML15/MLModel/val_atoms.extxyz params: - ML15_MLModel - - config/initial_model.yaml: null + - config/initial_model.yaml: ML15_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML15_Prediction deps: @@ -2347,7 +2347,7 @@ stages: - nodes/ML16/CP2KSinglePoint/atoms.h5 - nodes/ML16/CP2KSinglePoint/cp2k params: - - config/cp2k_wo_d3.yaml: null + - config/cp2k_wo_d3.yaml: ML16_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name ML16_CP2KSinglePoint_1 deps: @@ -2363,7 +2363,7 @@ stages: - nodes/ML16/CP2KSinglePoint_1/atoms.h5 - nodes/ML16/CP2KSinglePoint_1/cp2k params: - - config/cp2k_wo_d3.yaml: null + - config/cp2k_wo_d3.yaml: ML16_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML16_ConfigurationSelection deps: @@ -2503,7 +2503,7 @@ stages: - nodes/ML16/MLModel/val_atoms.extxyz params: - ML16_MLModel - - config/wod3.yaml: null + - config/wod3.yaml: ML16_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML16_Prediction deps: @@ -2570,7 +2570,7 @@ stages: - nodes/ML17_datasets/CP2KSinglePoint/atoms.h5 - nodes/ML17_datasets/CP2KSinglePoint/cp2k params: - - config/cp2k_wo_d3.yaml: null + - config/cp2k_wo_d3.yaml: ML17_datasets_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name ML17_datasets_CP2KSinglePoint_1 deps: @@ -2589,7 +2589,7 @@ stages: - nodes/ML17_datasets/CP2KSinglePoint_1/atoms.h5 - nodes/ML17_datasets/CP2KSinglePoint_1/cp2k params: - - config/cp2k_wo_d3.yaml: null + - config/cp2k_wo_d3.yaml: ML17_datasets_TorchD3: cmd: zntrack run ipsuite.nodes.TorchD3 --name ML17_datasets_TorchD3 deps: @@ -3313,7 +3313,7 @@ stages: - nodes/ML17_training/MLModel/val_atoms.extxyz params: - ML17_training_MLModel - - config/ml17_ensemble.yaml: null + - config/ml17_ensemble.yaml: ML17_training_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name ML17_training_MLModel_1 deps: @@ -3333,7 +3333,7 @@ stages: - nodes/ML17_training/MLModel_1/val_atoms.extxyz params: - ML17_training_MLModel_1 - - config/ml17_ensemble.yaml: null + - config/ml17_ensemble.yaml: ML17_training_MLModel_2: cmd: zntrack run ipsuite.nodes.Apax --name ML17_training_MLModel_2 deps: @@ -3353,7 +3353,7 @@ stages: - nodes/ML17_training/MLModel_2/val_atoms.extxyz params: - ML17_training_MLModel_2 - - config/ml17_ensemble_long_cutoff.yaml: null + - config/ml17_ensemble_long_cutoff.yaml: ML17_training_MLModel_3: cmd: zntrack run ipsuite.nodes.Apax --name ML17_training_MLModel_3 deps: @@ -3373,7 +3373,7 @@ stages: - nodes/ML17_training/MLModel_3/val_atoms.extxyz params: - ML17_training_MLModel_3 - - config/ml17_ensemble.yaml: null + - config/ml17_ensemble.yaml: ML17_training_MLModel_4: cmd: zntrack run ipsuite.nodes.Apax --name ML17_training_MLModel_4 deps: @@ -3393,7 +3393,7 @@ stages: - nodes/ML17_training/MLModel_4/val_atoms.extxyz params: - ML17_training_MLModel_4 - - config/ml17.yaml: null + - config/ml17.yaml: ML1_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name ML1_ASEGeoOpt deps: @@ -3458,7 +3458,7 @@ stages: - nodes/ML1/CP2KSinglePoint/atoms.h5 - nodes/ML1/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: null + - config/cp2k.yaml: ML1_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML1_ConfigurationSelection deps: @@ -3563,7 +3563,7 @@ stages: - nodes/ML1/MLModel/val_atoms.extxyz params: - ML1_MLModel - - config/initial_model.yaml: null + - config/initial_model.yaml: ML1_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML1_Prediction deps: @@ -3672,7 +3672,7 @@ stages: - nodes/ML2/CP2KSinglePoint/atoms.h5 - nodes/ML2/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: null + - config/cp2k.yaml: ML2_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML2_ConfigurationSelection deps: @@ -3789,7 +3789,7 @@ stages: - nodes/ML2/MLModel/val_atoms.extxyz params: - ML2_MLModel - - config/initial_model.yaml: null + - config/initial_model.yaml: ML2_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML2_Prediction deps: @@ -3898,7 +3898,7 @@ stages: - nodes/ML3/CP2KSinglePoint/atoms.h5 - nodes/ML3/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: null + - config/cp2k.yaml: ML3_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML3_ConfigurationSelection deps: @@ -4027,7 +4027,7 @@ stages: - nodes/ML3/MLModel/val_atoms.extxyz params: - ML3_MLModel - - config/initial_model.yaml: null + - config/initial_model.yaml: ML3_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML3_Prediction deps: @@ -4136,7 +4136,7 @@ stages: - nodes/ML4/CP2KSinglePoint/atoms.h5 - nodes/ML4/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: null + - config/cp2k.yaml: ML4_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML4_ConfigurationSelection deps: @@ -4277,7 +4277,7 @@ stages: - nodes/ML4/MLModel/val_atoms.extxyz params: - ML4_MLModel - - config/initial_model.yaml: null + - config/initial_model.yaml: ML4_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML4_Prediction deps: @@ -4387,7 +4387,7 @@ stages: - nodes/ML5/CP2KSinglePoint/atoms.h5 - nodes/ML5/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: null + - config/cp2k.yaml: ML5_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML5_ConfigurationSelection deps: @@ -4540,7 +4540,7 @@ stages: - nodes/ML5/MLModel/val_atoms.extxyz params: - ML5_MLModel - - config/initial_model.yaml: null + - config/initial_model.yaml: ML5_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML5_Prediction deps: @@ -4650,7 +4650,7 @@ stages: - nodes/ML6/CP2KSinglePoint/atoms.h5 - nodes/ML6/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: null + - config/cp2k.yaml: ML6_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML6_ConfigurationSelection deps: @@ -4815,7 +4815,7 @@ stages: - nodes/ML6/MLModel/val_atoms.extxyz params: - ML6_MLModel - - config/initial_model.yaml: null + - config/initial_model.yaml: ML6_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML6_Prediction deps: @@ -4925,7 +4925,7 @@ stages: - nodes/ML7/CP2KSinglePoint/atoms.h5 - nodes/ML7/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: null + - config/cp2k.yaml: ML7_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML7_ConfigurationSelection deps: @@ -5102,7 +5102,7 @@ stages: - nodes/ML7/MLModel/val_atoms.extxyz params: - ML7_MLModel - - config/initial_model.yaml: null + - config/initial_model.yaml: ML7_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML7_Prediction deps: @@ -5212,7 +5212,7 @@ stages: - nodes/ML8/CP2KSinglePoint/atoms.h5 - nodes/ML8/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: null + - config/cp2k.yaml: ML8_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML8_ConfigurationSelection deps: @@ -5401,7 +5401,7 @@ stages: - nodes/ML8/MLModel/val_atoms.extxyz params: - ML8_MLModel - - config/initial_model.yaml: null + - config/initial_model.yaml: ML8_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML8_Prediction deps: @@ -5511,7 +5511,7 @@ stages: - nodes/ML9/CP2KSinglePoint/atoms.h5 - nodes/ML9/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: null + - config/cp2k.yaml: ML9_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML9_ConfigurationSelection deps: @@ -5712,7 +5712,7 @@ stages: - nodes/ML9/MLModel/val_atoms.extxyz params: - ML9_MLModel - - config/initial_model.yaml: null + - config/initial_model.yaml: ML9_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML9_Prediction deps: @@ -5997,7 +5997,7 @@ stages: - nodes/VS/CP2KSinglePoint/atoms.h5 - nodes/VS/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: null + - config/cp2k.yaml: VS_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.RandomSelection --name VS_ConfigurationSelection deps: @@ -6214,7 +6214,7 @@ stages: - nodes/VS/MLModel/val_atoms.extxyz params: - VS_MLModel - - config/initial_model.yaml: null + - config/initial_model.yaml: VS_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name VS_Prediction deps: @@ -6309,7 +6309,7 @@ stages: - nodes/classical/CP2KSinglePoint/atoms.h5 - nodes/classical/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: null + - config/cp2k.yaml: classical_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.RandomSelection --name classical_ConfigurationSelection deps: @@ -6420,7 +6420,7 @@ stages: - nodes/classical/MLModel/val_atoms.extxyz params: - classical_MLModel - - config/initial_model.yaml: null + - config/initial_model.yaml: classical_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name classical_Prediction deps: @@ -6483,7 +6483,7 @@ stages: - nodes/d3_models/MLModel/val_atoms.extxyz params: - d3_models_MLModel - - config/final.yaml: null + - config/final.yaml: d3_models_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name d3_models_MLModel_1 deps: @@ -6503,7 +6503,7 @@ stages: - nodes/d3_models/MLModel_1/val_atoms.extxyz params: - d3_models_MLModel_1 - - config/final.yaml: null + - config/final.yaml: depl_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name depl_ASEGeoOpt deps: @@ -6597,7 +6597,7 @@ stages: - nodes/depl/ApaxJaxMD/md params: - depl_ApaxJaxMD - - config/md.yaml: null + - config/md.yaml: depl_Packmol: cmd: zntrack run ipsuite.nodes.Packmol --name depl_Packmol deps: @@ -6721,7 +6721,7 @@ stages: - nodes/final/MLModel/val_atoms.extxyz params: - final_MLModel - - config/final.yaml: null + - config/final.yaml: final_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction deps: @@ -6836,7 +6836,7 @@ stages: - nodes/final_ensemble/MLModel/val_atoms.extxyz params: - final_ensemble_MLModel - - config/final_ensemble.yaml: null + - config/final_ensemble.yaml: final_ensemble_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name final_ensemble_Prediction deps: @@ -7090,7 +7090,7 @@ stages: - nodes/wo_d3/CP2KSinglePoint/atoms.h5 - nodes/wo_d3/CP2KSinglePoint/cp2k params: - - config/cp2k_wo_d3.yaml: null + - config/cp2k_wo_d3.yaml: wo_d3_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name wo_d3_CP2KSinglePoint_1 deps: @@ -7106,7 +7106,7 @@ stages: - nodes/wo_d3/CP2KSinglePoint_1/atoms.h5 - nodes/wo_d3/CP2KSinglePoint_1/cp2k params: - - config/cp2k_wo_d3.yaml: null + - config/cp2k_wo_d3.yaml: wo_d3_MLModel: cmd: zntrack run ipsuite.nodes.Apax --name wo_d3_MLModel deps: @@ -7128,7 +7128,7 @@ stages: - nodes/wo_d3/MLModel/val_atoms.extxyz params: - wo_d3_MLModel - - config/final.yaml: null + - config/final.yaml: wo_d3_model_MLModel: cmd: zntrack run ipsuite.nodes.Apax --name wo_d3_model_MLModel deps: @@ -7150,4 +7150,455 @@ stages: - nodes/wo_d3_model/MLModel/val_atoms.extxyz params: - wo_d3_model_MLModel - - config/final.yaml: null + - config/final.yaml: + uncorr_AIMD_ConfigurationSelection: + cmd: zntrack run ipsuite.nodes.UniformTemporalSelection --name uncorr_AIMD_ConfigurationSelection + deps: + - nodes/depl/ApaxJaxMD/initial_structure.extxyz + - nodes/depl/ApaxJaxMD/md + - nodes/depl/ApaxJaxMD/node-meta.json + params: + - uncorr_AIMD_ConfigurationSelection + outs: + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + metrics: + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json: + cache: false + uncorr_AIMD_CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name uncorr_AIMD_CP2KSinglePoint + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_CP2KSinglePoint + - config/cp2k_no_c9.yaml: + outs: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + metrics: + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json: + cache: false + uncorr_AIMD_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD + - uncorr_AIMD_ASEMD+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD/model + - nodes/uncorr_AIMD/ASEMD/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_1: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_1 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_1 + - uncorr_AIMD_ASEMD_1+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_1/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_1/model + - nodes/uncorr_AIMD/ASEMD_1/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_1/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_1/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_2: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_2 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_2 + - uncorr_AIMD_ASEMD_2+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_2/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_2/model + - nodes/uncorr_AIMD/ASEMD_2/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_2/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_2/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_3: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_3 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_3 + - uncorr_AIMD_ASEMD_3+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_3/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_3/model + - nodes/uncorr_AIMD/ASEMD_3/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_3/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_3/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_4: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_4 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_4 + - uncorr_AIMD_ASEMD_4+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_4/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_4/model + - nodes/uncorr_AIMD/ASEMD_4/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_4/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_4/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_5: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_5 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_5 + - uncorr_AIMD_ASEMD_5+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_5/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_5/model + - nodes/uncorr_AIMD/ASEMD_5/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_5/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_5/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_6: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_6 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_6 + - uncorr_AIMD_ASEMD_6+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_6/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_6/model + - nodes/uncorr_AIMD/ASEMD_6/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_6/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_6/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_7: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_7 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_7 + - uncorr_AIMD_ASEMD_7+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_7/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_7/model + - nodes/uncorr_AIMD/ASEMD_7/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_7/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_7/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_8: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_8 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_8 + - uncorr_AIMD_ASEMD_8+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_8/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_8/model + - nodes/uncorr_AIMD/ASEMD_8/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_8/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_8/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_9: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_9 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_9 + - uncorr_AIMD_ASEMD_9+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_9/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_9/model + - nodes/uncorr_AIMD/ASEMD_9/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_9/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_9/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_10: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_10 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_10 + - uncorr_AIMD_ASEMD_10+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_10/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_10/model + - nodes/uncorr_AIMD/ASEMD_10/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_10/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_10/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_11: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_11 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_11 + - uncorr_AIMD_ASEMD_11+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_11/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_11/model + - nodes/uncorr_AIMD/ASEMD_11/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_11/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_11/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_12: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_12 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_12 + - uncorr_AIMD_ASEMD_12+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_12/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_12/model + - nodes/uncorr_AIMD/ASEMD_12/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_12/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_12/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_13: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_13 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_13 + - uncorr_AIMD_ASEMD_13+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_13/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_13/model + - nodes/uncorr_AIMD/ASEMD_13/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_13/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_13/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_14: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_14 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_14 + - uncorr_AIMD_ASEMD_14+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_14/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_14/model + - nodes/uncorr_AIMD/ASEMD_14/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_14/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_14/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_15: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_15 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_15 + - uncorr_AIMD_ASEMD_15+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_15/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_15/model + - nodes/uncorr_AIMD/ASEMD_15/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_15/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_15/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_16: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_16 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_16 + - uncorr_AIMD_ASEMD_16+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_16/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_16/model + - nodes/uncorr_AIMD/ASEMD_16/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_16/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_16/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_17: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_17 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_17 + - uncorr_AIMD_ASEMD_17+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_17/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_17/model + - nodes/uncorr_AIMD/ASEMD_17/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_17/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_17/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_18: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_18 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_18 + - uncorr_AIMD_ASEMD_18+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_18/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_18/model + - nodes/uncorr_AIMD/ASEMD_18/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_18/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_18/steps_before_stopping.json: + cache: false + uncorr_AIMD_ASEMD_19: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_19 + deps: + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ASEMD_19 + - uncorr_AIMD_ASEMD_19+thermostat + outs: + - nodes/uncorr_AIMD/ASEMD_19/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_19/model + - nodes/uncorr_AIMD/ASEMD_19/trajectory.h5 + metrics: + - nodes/uncorr_AIMD/ASEMD_19/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_19/steps_before_stopping.json: + cache: false diff --git a/main.py b/main.py index ea11374..4c7a5d4 100644 --- a/main.py +++ b/main.py @@ -999,6 +999,26 @@ md_parameter_file="config/md.yaml", ) -project.build(nodes=[depl]) +with project.group("uncorr_AIMD") as uncorr_AIMD: + starting = ips.configuration_selection.UniformTemporalSelection( + data=md.atoms, n_configurations=20 + ) + calc = ips.calculators.CP2KSinglePoint( + data=starting.atoms, + data_id=0, + cp2k_params="config/cp2k_no_c9.yaml", + cp2k_files=["GTH_BASIS_SETS", "GTH_POTENTIALS"], + ) + for idx in range(20): + md = ips.calculators.ASEMD( + data=starting.atoms, + data_id=idx, + model=calc, + thermostat=thermostat, + steps=5_000, + sampling_rate=1, + ) + +project.build(nodes=[uncorr_AIMD]) # pip uninstall jax jaxlib nvidia-nvtx-cu12 nvidia-nccl-cu12 nvidia-nvjitlink-cu12 nvidia-cusparse-cu12 nvidia-cublas-cu12 nvidia-cuda-cupti-cu12 nvidia-cuda-nvcc-cu12 nvidia-cuda-nvrtc-cu12 nvidia-cuda-runtime-cu12 nvidia-cudnn-cu12 nvidia-cufft-cu12 nvidia-curand-cu12 nvidia-cusolver-cu12 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD/.gitignore b/nodes/uncorr_AIMD/ASEMD/.gitignore new file mode 100644 index 0000000..c226ddb --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD/.gitignore @@ -0,0 +1,3 @@ +/metrics_dict.csv +/trajectory.h5 +/model diff --git a/nodes/uncorr_AIMD/ASEMD_1/.gitignore b/nodes/uncorr_AIMD/ASEMD_1/.gitignore new file mode 100644 index 0000000..15e215e --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_1/.gitignore @@ -0,0 +1,3 @@ +/model +/trajectory.h5 +/metrics_dict.csv diff --git a/nodes/uncorr_AIMD/ASEMD_10/.gitignore b/nodes/uncorr_AIMD/ASEMD_10/.gitignore new file mode 100644 index 0000000..b341fdf --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_10/.gitignore @@ -0,0 +1,3 @@ +/metrics_dict.csv +/model +/trajectory.h5 diff --git a/nodes/uncorr_AIMD/ASEMD_11/.gitignore b/nodes/uncorr_AIMD/ASEMD_11/.gitignore new file mode 100644 index 0000000..dee3c7d --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_11/.gitignore @@ -0,0 +1,3 @@ +/trajectory.h5 +/metrics_dict.csv +/model diff --git a/nodes/uncorr_AIMD/ASEMD_12/.gitignore b/nodes/uncorr_AIMD/ASEMD_12/.gitignore new file mode 100644 index 0000000..dee3c7d --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_12/.gitignore @@ -0,0 +1,3 @@ +/trajectory.h5 +/metrics_dict.csv +/model diff --git a/nodes/uncorr_AIMD/ASEMD_13/.gitignore b/nodes/uncorr_AIMD/ASEMD_13/.gitignore new file mode 100644 index 0000000..c8ee395 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_13/.gitignore @@ -0,0 +1,3 @@ +/trajectory.h5 +/model +/metrics_dict.csv diff --git a/nodes/uncorr_AIMD/ASEMD_14/.gitignore b/nodes/uncorr_AIMD/ASEMD_14/.gitignore new file mode 100644 index 0000000..b341fdf --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_14/.gitignore @@ -0,0 +1,3 @@ +/metrics_dict.csv +/model +/trajectory.h5 diff --git a/nodes/uncorr_AIMD/ASEMD_15/.gitignore b/nodes/uncorr_AIMD/ASEMD_15/.gitignore new file mode 100644 index 0000000..6673390 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_15/.gitignore @@ -0,0 +1,3 @@ +/model +/metrics_dict.csv +/trajectory.h5 diff --git a/nodes/uncorr_AIMD/ASEMD_16/.gitignore b/nodes/uncorr_AIMD/ASEMD_16/.gitignore new file mode 100644 index 0000000..b341fdf --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_16/.gitignore @@ -0,0 +1,3 @@ +/metrics_dict.csv +/model +/trajectory.h5 diff --git a/nodes/uncorr_AIMD/ASEMD_17/.gitignore b/nodes/uncorr_AIMD/ASEMD_17/.gitignore new file mode 100644 index 0000000..6673390 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_17/.gitignore @@ -0,0 +1,3 @@ +/model +/metrics_dict.csv +/trajectory.h5 diff --git a/nodes/uncorr_AIMD/ASEMD_18/.gitignore b/nodes/uncorr_AIMD/ASEMD_18/.gitignore new file mode 100644 index 0000000..15e215e --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_18/.gitignore @@ -0,0 +1,3 @@ +/model +/trajectory.h5 +/metrics_dict.csv diff --git a/nodes/uncorr_AIMD/ASEMD_19/.gitignore b/nodes/uncorr_AIMD/ASEMD_19/.gitignore new file mode 100644 index 0000000..c8ee395 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_19/.gitignore @@ -0,0 +1,3 @@ +/trajectory.h5 +/model +/metrics_dict.csv diff --git a/nodes/uncorr_AIMD/ASEMD_2/.gitignore b/nodes/uncorr_AIMD/ASEMD_2/.gitignore new file mode 100644 index 0000000..b341fdf --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_2/.gitignore @@ -0,0 +1,3 @@ +/metrics_dict.csv +/model +/trajectory.h5 diff --git a/nodes/uncorr_AIMD/ASEMD_3/.gitignore b/nodes/uncorr_AIMD/ASEMD_3/.gitignore new file mode 100644 index 0000000..15e215e --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_3/.gitignore @@ -0,0 +1,3 @@ +/model +/trajectory.h5 +/metrics_dict.csv diff --git a/nodes/uncorr_AIMD/ASEMD_4/.gitignore b/nodes/uncorr_AIMD/ASEMD_4/.gitignore new file mode 100644 index 0000000..dee3c7d --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_4/.gitignore @@ -0,0 +1,3 @@ +/trajectory.h5 +/metrics_dict.csv +/model diff --git a/nodes/uncorr_AIMD/ASEMD_5/.gitignore b/nodes/uncorr_AIMD/ASEMD_5/.gitignore new file mode 100644 index 0000000..c226ddb --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_5/.gitignore @@ -0,0 +1,3 @@ +/metrics_dict.csv +/trajectory.h5 +/model diff --git a/nodes/uncorr_AIMD/ASEMD_6/.gitignore b/nodes/uncorr_AIMD/ASEMD_6/.gitignore new file mode 100644 index 0000000..c8ee395 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_6/.gitignore @@ -0,0 +1,3 @@ +/trajectory.h5 +/model +/metrics_dict.csv diff --git a/nodes/uncorr_AIMD/ASEMD_7/.gitignore b/nodes/uncorr_AIMD/ASEMD_7/.gitignore new file mode 100644 index 0000000..15e215e --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_7/.gitignore @@ -0,0 +1,3 @@ +/model +/trajectory.h5 +/metrics_dict.csv diff --git a/nodes/uncorr_AIMD/ASEMD_8/.gitignore b/nodes/uncorr_AIMD/ASEMD_8/.gitignore new file mode 100644 index 0000000..15e215e --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_8/.gitignore @@ -0,0 +1,3 @@ +/model +/trajectory.h5 +/metrics_dict.csv diff --git a/nodes/uncorr_AIMD/ASEMD_9/.gitignore b/nodes/uncorr_AIMD/ASEMD_9/.gitignore new file mode 100644 index 0000000..c8ee395 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_9/.gitignore @@ -0,0 +1,3 @@ +/trajectory.h5 +/model +/metrics_dict.csv diff --git a/nodes/uncorr_AIMD/CP2KSinglePoint/.gitignore b/nodes/uncorr_AIMD/CP2KSinglePoint/.gitignore new file mode 100644 index 0000000..4d6f7db --- /dev/null +++ b/nodes/uncorr_AIMD/CP2KSinglePoint/.gitignore @@ -0,0 +1,2 @@ +/atoms.h5 +/cp2k diff --git a/nodes/uncorr_AIMD/ConfigurationSelection/.gitignore b/nodes/uncorr_AIMD/ConfigurationSelection/.gitignore new file mode 100644 index 0000000..24b0fa7 --- /dev/null +++ b/nodes/uncorr_AIMD/ConfigurationSelection/.gitignore @@ -0,0 +1,2 @@ +/selection.png +/selected_configurations.json diff --git a/params.yaml b/params.yaml index 5aaf096..795769f 100644 --- a/params.yaml +++ b/params.yaml @@ -1349,6 +1349,351 @@ torch_d3_labels_TorchD3_3: damping: bj dtype: float32 xc: b97-3c +uncorr_AIMD_ASEMD: + data_id: 0 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_1: + data_id: 1 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_1+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_10: + data_id: 10 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_10+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_11: + data_id: 11 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_11+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_12: + data_id: 12 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_12+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_13: + data_id: 13 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_13+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_14: + data_id: 14 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_14+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_15: + data_id: 15 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_15+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_16: + data_id: 16 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_16+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_17: + data_id: 17 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_17+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_18: + data_id: 18 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_18+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_19: + data_id: 19 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_19+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_2: + data_id: 2 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_2+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_3: + data_id: 3 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_3+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_4: + data_id: 4 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_4+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_5: + data_id: 5 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_5+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_6: + data_id: 6 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_6+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_7: + data_id: 7 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_7+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_8: + data_id: 8 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_8+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_ASEMD_9: + data_id: 9 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false +uncorr_AIMD_ASEMD_9+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 +uncorr_AIMD_CP2KSinglePoint: + data_id: 0 +uncorr_AIMD_ConfigurationSelection: + data_id: null + n_configurations: 20 wo_d3_MLModel: jax_enable_x64: true use_energy: true diff --git a/zntrack.json b/zntrack.json index ece90ab..90e7ead 100644 --- a/zntrack.json +++ b/zntrack.json @@ -21490,5 +21490,1437 @@ "_type": "pathlib.Path", "value": "nodes/depl/ApaxJaxMD" } + }, + "uncorr_AIMD_ConfigurationSelection": { + "data": { + "depl_ApaxJaxMD": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ApaxJaxMD", + "name": "depl_ApaxJaxMD", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + } + }, + "data_file": null, + "exclude": null, + "exclude_configurations": null, + "img_selection": { + "_type": "pathlib.Path", + "value": "$nwd$/selection.png" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ConfigurationSelection" + } + }, + "uncorr_AIMD_CP2KSinglePoint": { + "cp2k_directory": { + "_type": "pathlib.Path", + "value": "$nwd$/cp2k" + }, + "cp2k_files": [ + "GTH_BASIS_SETS", + "GTH_POTENTIALS" + ], + "cp2k_params": "config/cp2k_no_c9.yaml", + "cp2k_shell": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "output_file": { + "_type": "pathlib.Path", + "value": "$nwd$/atoms.h5" + }, + "wfn_restart_file": null, + "wfn_restart_node": null, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/CP2KSinglePoint" + } + }, + "uncorr_AIMD_ASEMD": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD" + } + }, + "uncorr_AIMD_ASEMD+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD+thermostat" + } + }, + "uncorr_AIMD_ASEMD_1": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_1+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_1" + } + }, + "uncorr_AIMD_ASEMD_1+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_1+thermostat" + } + }, + "uncorr_AIMD_ASEMD_2": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_2+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_2" + } + }, + "uncorr_AIMD_ASEMD_2+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_2+thermostat" + } + }, + "uncorr_AIMD_ASEMD_3": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_3+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_3" + } + }, + "uncorr_AIMD_ASEMD_3+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_3+thermostat" + } + }, + "uncorr_AIMD_ASEMD_4": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_4+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_4" + } + }, + "uncorr_AIMD_ASEMD_4+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_4+thermostat" + } + }, + "uncorr_AIMD_ASEMD_5": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_5+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_5" + } + }, + "uncorr_AIMD_ASEMD_5+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_5+thermostat" + } + }, + "uncorr_AIMD_ASEMD_6": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_6+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_6" + } + }, + "uncorr_AIMD_ASEMD_6+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_6+thermostat" + } + }, + "uncorr_AIMD_ASEMD_7": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_7+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_7" + } + }, + "uncorr_AIMD_ASEMD_7+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_7+thermostat" + } + }, + "uncorr_AIMD_ASEMD_8": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_8+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_8" + } + }, + "uncorr_AIMD_ASEMD_8+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_8+thermostat" + } + }, + "uncorr_AIMD_ASEMD_9": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_9+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_9" + } + }, + "uncorr_AIMD_ASEMD_9+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_9+thermostat" + } + }, + "uncorr_AIMD_ASEMD_10": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_10+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_10" + } + }, + "uncorr_AIMD_ASEMD_10+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_10+thermostat" + } + }, + "uncorr_AIMD_ASEMD_11": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_11+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_11" + } + }, + "uncorr_AIMD_ASEMD_11+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_11+thermostat" + } + }, + "uncorr_AIMD_ASEMD_12": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_12+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_12" + } + }, + "uncorr_AIMD_ASEMD_12+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_12+thermostat" + } + }, + "uncorr_AIMD_ASEMD_13": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_13+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_13" + } + }, + "uncorr_AIMD_ASEMD_13+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_13+thermostat" + } + }, + "uncorr_AIMD_ASEMD_14": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_14+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_14" + } + }, + "uncorr_AIMD_ASEMD_14+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_14+thermostat" + } + }, + "uncorr_AIMD_ASEMD_15": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_15+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_15" + } + }, + "uncorr_AIMD_ASEMD_15+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_15+thermostat" + } + }, + "uncorr_AIMD_ASEMD_16": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_16+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_16" + } + }, + "uncorr_AIMD_ASEMD_16+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_16+thermostat" + } + }, + "uncorr_AIMD_ASEMD_17": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_17+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_17" + } + }, + "uncorr_AIMD_ASEMD_17+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_17+thermostat" + } + }, + "uncorr_AIMD_ASEMD_18": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_18+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_18" + } + }, + "uncorr_AIMD_ASEMD_18+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_18+thermostat" + } + }, + "uncorr_AIMD_ASEMD_19": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "UniformTemporalSelection", + "name": "uncorr_AIMD_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "uncorr_AIMD_CP2KSinglePoint", + "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": "uncorr_AIMD_ASEMD_19+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD/ASEMD_19" + } + }, + "uncorr_AIMD_ASEMD_19+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/uncorr_AIMD_ASEMD_19+thermostat" + } } } \ No newline at end of file From 2f3874a6bd25ecce480bbb66c539b8efc12c9422 Mon Sep 17 00:00:00 2001 From: PythonFZ Date: Mon, 5 Feb 2024 12:07:44 +0100 Subject: [PATCH 2/2] uncorrelated AIMD runs, uncorr_AIMD_ASEMD_12 failed --- dvc.lock | 1446 +++++++++++++++++ dvc.yaml | 855 +++++----- nodes/uncorr_AIMD/ASEMD/node-meta.json | 1 + .../ASEMD/steps_before_stopping.json | 1 + nodes/uncorr_AIMD/ASEMD_1/node-meta.json | 1 + .../ASEMD_1/steps_before_stopping.json | 1 + nodes/uncorr_AIMD/ASEMD_10/node-meta.json | 1 + .../ASEMD_10/steps_before_stopping.json | 1 + nodes/uncorr_AIMD/ASEMD_11/node-meta.json | 1 + .../ASEMD_11/steps_before_stopping.json | 1 + nodes/uncorr_AIMD/ASEMD_13/node-meta.json | 1 + .../ASEMD_13/steps_before_stopping.json | 1 + nodes/uncorr_AIMD/ASEMD_14/node-meta.json | 1 + .../ASEMD_14/steps_before_stopping.json | 1 + nodes/uncorr_AIMD/ASEMD_15/node-meta.json | 1 + .../ASEMD_15/steps_before_stopping.json | 1 + nodes/uncorr_AIMD/ASEMD_16/node-meta.json | 1 + .../ASEMD_16/steps_before_stopping.json | 1 + nodes/uncorr_AIMD/ASEMD_17/node-meta.json | 1 + .../ASEMD_17/steps_before_stopping.json | 1 + nodes/uncorr_AIMD/ASEMD_18/node-meta.json | 1 + .../ASEMD_18/steps_before_stopping.json | 1 + nodes/uncorr_AIMD/ASEMD_19/node-meta.json | 1 + .../ASEMD_19/steps_before_stopping.json | 1 + nodes/uncorr_AIMD/ASEMD_2/node-meta.json | 1 + .../ASEMD_2/steps_before_stopping.json | 1 + nodes/uncorr_AIMD/ASEMD_3/node-meta.json | 1 + .../ASEMD_3/steps_before_stopping.json | 1 + nodes/uncorr_AIMD/ASEMD_4/node-meta.json | 1 + .../ASEMD_4/steps_before_stopping.json | 1 + nodes/uncorr_AIMD/ASEMD_5/node-meta.json | 1 + .../ASEMD_5/steps_before_stopping.json | 1 + nodes/uncorr_AIMD/ASEMD_6/node-meta.json | 1 + .../ASEMD_6/steps_before_stopping.json | 1 + nodes/uncorr_AIMD/ASEMD_7/node-meta.json | 1 + .../ASEMD_7/steps_before_stopping.json | 1 + nodes/uncorr_AIMD/ASEMD_8/node-meta.json | 1 + .../ASEMD_8/steps_before_stopping.json | 1 + nodes/uncorr_AIMD/ASEMD_9/node-meta.json | 1 + .../ASEMD_9/steps_before_stopping.json | 1 + .../CP2KSinglePoint/node-meta.json | 1 + .../ConfigurationSelection/node-meta.json | 1 + submit_cpu.sh | 7 +- 43 files changed, 1928 insertions(+), 420 deletions(-) create mode 100644 nodes/uncorr_AIMD/ASEMD/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/ASEMD_1/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD_1/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/ASEMD_10/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD_10/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/ASEMD_11/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD_11/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/ASEMD_13/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD_13/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/ASEMD_14/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD_14/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/ASEMD_15/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD_15/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/ASEMD_16/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD_16/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/ASEMD_17/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD_17/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/ASEMD_18/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD_18/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/ASEMD_19/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD_19/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/ASEMD_2/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD_2/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/ASEMD_3/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD_3/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/ASEMD_4/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD_4/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/ASEMD_5/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD_5/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/ASEMD_6/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD_6/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/ASEMD_7/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD_7/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/ASEMD_8/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD_8/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/ASEMD_9/node-meta.json create mode 100644 nodes/uncorr_AIMD/ASEMD_9/steps_before_stopping.json create mode 100644 nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json create mode 100644 nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json diff --git a/dvc.lock b/dvc.lock index c3b0669..80bbb53 100644 --- a/dvc.lock +++ b/dvc.lock @@ -27862,3 +27862,1449 @@ stages: hash: md5 md5: 449f50cd73381549536365afb653a8ef size: 65 + uncorr_AIMD_ConfigurationSelection: + cmd: zntrack run ipsuite.nodes.UniformTemporalSelection --name uncorr_AIMD_ConfigurationSelection + deps: + - path: nodes/depl/ApaxJaxMD/initial_structure.extxyz + hash: md5 + md5: d8e66e3ed64784648957086d9c12796c + size: 50550 + - path: nodes/depl/ApaxJaxMD/md + hash: md5 + md5: c90a3eb0c501822a60b483f4bcba4a4a.dir + size: 7914518180 + nfiles: 2 + - path: nodes/depl/ApaxJaxMD/node-meta.json + hash: md5 + md5: 449f50cd73381549536365afb653a8ef + size: 65 + params: + params.yaml: + uncorr_AIMD_ConfigurationSelection: + data_id: + n_configurations: 20 + outs: + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + uncorr_AIMD_CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name uncorr_AIMD_CP2KSinglePoint + deps: + - path: GTH_BASIS_SETS + hash: md5 + md5: 518e733a7344699cf0b4192bb97eb6a3 + size: 119403 + - path: GTH_POTENTIALS + hash: md5 + md5: 3a35b03b26b8ba5cf6c1d849dba11f15 + size: 128982 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_CP2KSinglePoint: + data_id: 0 + config/cp2k_no_c9.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: + parametrization: B97-3c + 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: false + short_range_correction: false + 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/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + uncorr_AIMD_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD: + data_id: 0 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD/metrics_dict.csv + hash: md5 + md5: 1f994912e8a0ce93071caf0755d7c268 + size: 214200 + - path: nodes/uncorr_AIMD/ASEMD/model + hash: md5 + md5: f53b7798872a3f4dc7bfafcd3176ed8c.dir + size: 532881540 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD/node-meta.json + hash: md5 + md5: 81b022d313f04b24fc6624ff13c7a6e7 + size: 48 + - path: nodes/uncorr_AIMD/ASEMD/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD/trajectory.h5 + hash: md5 + md5: bd04c7c2907463a5ba2bc69f6232da1c + size: 194899168 + uncorr_AIMD_ASEMD_1: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_1 + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD_1: + data_id: 1 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD_1+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD_1/metrics_dict.csv + hash: md5 + md5: cd538661f0a202f9058081645d7e2a05 + size: 214160 + - path: nodes/uncorr_AIMD/ASEMD_1/model + hash: md5 + md5: aaff57e352c7301ec25a955bbd89551b.dir + size: 532875840 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD_1/node-meta.json + hash: md5 + md5: 90dfd74a414465a7e4def6a684f57dc8 + size: 48 + - path: nodes/uncorr_AIMD/ASEMD_1/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD_1/trajectory.h5 + hash: md5 + md5: cf76dffdc50848c60714bda8de3d05d3 + size: 194899168 + uncorr_AIMD_ASEMD_2: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_2 + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD_2: + data_id: 2 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD_2+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD_2/metrics_dict.csv + hash: md5 + md5: 9a358ae4704fd597d8e50209810accc9 + size: 214180 + - path: nodes/uncorr_AIMD/ASEMD_2/model + hash: md5 + md5: 5df5507301c30e9f5487251f9c83cf48.dir + size: 532880376 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD_2/node-meta.json + hash: md5 + md5: bb17323bec2064a2dda8a8c6b589aaff + size: 48 + - path: nodes/uncorr_AIMD/ASEMD_2/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD_2/trajectory.h5 + hash: md5 + md5: 8ea1fa3a4562e872d0a5a7cfe069e13e + size: 194899168 + uncorr_AIMD_ASEMD_3: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_3 + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD_3: + data_id: 3 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD_3+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD_3/metrics_dict.csv + hash: md5 + md5: dac7cfed4530d519a850aa83f6630844 + size: 214076 + - path: nodes/uncorr_AIMD/ASEMD_3/model + hash: md5 + md5: a7eb52013e7386a00e7d61d24e659bd6.dir + size: 532883616 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD_3/node-meta.json + hash: md5 + md5: 8730d51f1f56536e3d7fb5c13496dcb1 + size: 48 + - path: nodes/uncorr_AIMD/ASEMD_3/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD_3/trajectory.h5 + hash: md5 + md5: 8693aa1f8e79c2803b4c3238c1442b1e + size: 194899168 + uncorr_AIMD_ASEMD_4: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_4 + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD_4: + data_id: 4 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD_4+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD_4/metrics_dict.csv + hash: md5 + md5: 7dd343b1a944c135dacb8534d225f8c8 + size: 214151 + - path: nodes/uncorr_AIMD/ASEMD_4/model + hash: md5 + md5: 5f98d8ba111934e5f99a945c6cdb380c.dir + size: 492882992 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD_4/node-meta.json + hash: md5 + md5: 3caf8e72f9a0a1fab08ffd57ca55f746 + size: 48 + - path: nodes/uncorr_AIMD/ASEMD_4/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD_4/trajectory.h5 + hash: md5 + md5: f189c686f32a90a644ae1fa3522de6d5 + size: 194899168 + uncorr_AIMD_ASEMD_5: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_5 + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD_5: + data_id: 5 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD_5+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD_5/metrics_dict.csv + hash: md5 + md5: f670fdc0a98f6308cefa4369195712b3 + size: 214180 + - path: nodes/uncorr_AIMD/ASEMD_5/model + hash: md5 + md5: 01a8015d9d70056a4891d75b5876aa30.dir + size: 532890987 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD_5/node-meta.json + hash: md5 + md5: 88dda1623b8d27933fcdcdb6b981d6a6 + size: 48 + - path: nodes/uncorr_AIMD/ASEMD_5/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD_5/trajectory.h5 + hash: md5 + md5: c6149ef6dabc31f10aef5208b411b2eb + size: 194899168 + uncorr_AIMD_ASEMD_6: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_6 + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD_6: + data_id: 6 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD_6+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD_6/metrics_dict.csv + hash: md5 + md5: c35c2d550f6bf62ae530571c7db7648e + size: 214187 + - path: nodes/uncorr_AIMD/ASEMD_6/model + hash: md5 + md5: dd40001baec9e924d48aa8061d1f8524.dir + size: 532883454 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD_6/node-meta.json + hash: md5 + md5: ad8e9a7f067a18ef02ac19edec8e380d + size: 48 + - path: nodes/uncorr_AIMD/ASEMD_6/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD_6/trajectory.h5 + hash: md5 + md5: 5135b3ca5dc89b9eac0c2528f63da45e + size: 194899168 + uncorr_AIMD_ASEMD_7: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_7 + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD_7: + data_id: 7 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD_7+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD_7/metrics_dict.csv + hash: md5 + md5: c53e8a1486d5b0939027ad872ec6daff + size: 214178 + - path: nodes/uncorr_AIMD/ASEMD_7/model + hash: md5 + md5: 885d35693b2a0301fc6166c196aece3a.dir + size: 532881510 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD_7/node-meta.json + hash: md5 + md5: 3bfc5322db063aa3705c01a1b8aa50bd + size: 48 + - path: nodes/uncorr_AIMD/ASEMD_7/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD_7/trajectory.h5 + hash: md5 + md5: 8bd8031db86a70ecdb3dff806edd8ae0 + size: 194899168 + uncorr_AIMD_ASEMD_8: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_8 + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD_8: + data_id: 8 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD_8+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD_8/metrics_dict.csv + hash: md5 + md5: b562a2c45a04d604601422e86217e7fa + size: 214136 + - path: nodes/uncorr_AIMD/ASEMD_8/model + hash: md5 + md5: bfef895a65d92bb23e433d9bc351e620.dir + size: 532886127 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD_8/node-meta.json + hash: md5 + md5: ee116c1e6725baa5131c77872b1ce515 + size: 48 + - path: nodes/uncorr_AIMD/ASEMD_8/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD_8/trajectory.h5 + hash: md5 + md5: d242989adffc744fa552e6f2b5a189dc + size: 194899168 + uncorr_AIMD_ASEMD_9: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_9 + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD_9: + data_id: 9 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD_9+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD_9/metrics_dict.csv + hash: md5 + md5: 1aaa32388aa7e502725623cfecc97481 + size: 214161 + - path: nodes/uncorr_AIMD/ASEMD_9/model + hash: md5 + md5: d61cefc1fa3a4eef20749b5cf6f688d3.dir + size: 532875354 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD_9/node-meta.json + hash: md5 + md5: 726e986b99a100fde91695741720179f + size: 48 + - path: nodes/uncorr_AIMD/ASEMD_9/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD_9/trajectory.h5 + hash: md5 + md5: c589d8084bfc91c0a45b2856f27c0d7a + size: 194899168 + uncorr_AIMD_ASEMD_10: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_10 + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD_10: + data_id: 10 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD_10+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD_10/metrics_dict.csv + hash: md5 + md5: c2551372bfb84119b77426bb29c8d675 + size: 214166 + - path: nodes/uncorr_AIMD/ASEMD_10/model + hash: md5 + md5: ab7d9abe0b5d44a8b3e4c7c8882999d6.dir + size: 532877462 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD_10/node-meta.json + hash: md5 + md5: 082054ab1734025075d72b3d028b45c7 + size: 48 + - path: nodes/uncorr_AIMD/ASEMD_10/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD_10/trajectory.h5 + hash: md5 + md5: e7b0cd69c77bce112ed8277a5b2948cd + size: 194899168 + uncorr_AIMD_ASEMD_11: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_11 + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD_11: + data_id: 11 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD_11+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD_11/metrics_dict.csv + hash: md5 + md5: b45b33d06e11c62a78847f5265c20aba + size: 214189 + - path: nodes/uncorr_AIMD/ASEMD_11/model + hash: md5 + md5: 1125f73d5adf9a0a21dcb3ab7a839999.dir + size: 532983093 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD_11/node-meta.json + hash: md5 + md5: 79b306c8dd8038f53e2bf867ce71001e + size: 48 + - path: nodes/uncorr_AIMD/ASEMD_11/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD_11/trajectory.h5 + hash: md5 + md5: 431b4bfe59aa8b1240efc698b9be137d + size: 233869456 + uncorr_AIMD_ASEMD_13: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_13 + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD_13: + data_id: 13 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD_13+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD_13/metrics_dict.csv + hash: md5 + md5: 2484345aded1a552bb4ab177fb1e1888 + size: 214291 + - path: nodes/uncorr_AIMD/ASEMD_13/model + hash: md5 + md5: da773c87ef7c6c211fe5dd8ae8618939.dir + size: 532881755 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD_13/node-meta.json + hash: md5 + md5: 22fa540b3171d06734d99d0c80dc9bb7 + size: 48 + - path: nodes/uncorr_AIMD/ASEMD_13/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD_13/trajectory.h5 + hash: md5 + md5: c148f5990ea9ddc93777c59b0d76bdd2 + size: 194899168 + uncorr_AIMD_ASEMD_14: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_14 + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD_14: + data_id: 14 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD_14+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD_14/metrics_dict.csv + hash: md5 + md5: 9b48e5e084cc4eaf9a09684b85487485 + size: 214156 + - path: nodes/uncorr_AIMD/ASEMD_14/model + hash: md5 + md5: dad6121b987a1b7a7c80ee4a52176153.dir + size: 532875275 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD_14/node-meta.json + hash: md5 + md5: 4fb63b086b115d95ea6cc7271eef2d55 + size: 48 + - path: nodes/uncorr_AIMD/ASEMD_14/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD_14/trajectory.h5 + hash: md5 + md5: f79dc13d3bf180a20269f9b40a5e9e63 + size: 194899168 + uncorr_AIMD_ASEMD_15: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_15 + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD_15: + data_id: 15 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD_15+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD_15/metrics_dict.csv + hash: md5 + md5: 68a91ea371bb2098ed7434f88c9c9b0d + size: 214148 + - path: nodes/uncorr_AIMD/ASEMD_15/model + hash: md5 + md5: f77a7d9484ac1fd8158027bd024f28c4.dir + size: 532875518 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD_15/node-meta.json + hash: md5 + md5: 5e307892b1dc633407a649070de78610 + size: 48 + - path: nodes/uncorr_AIMD/ASEMD_15/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD_15/trajectory.h5 + hash: md5 + md5: cf6f42edf22db2a626e1d30a96c7a20b + size: 194899168 + uncorr_AIMD_ASEMD_16: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_16 + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD_16: + data_id: 16 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD_16+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD_16/metrics_dict.csv + hash: md5 + md5: b0a305193f2f9a3be14404fd11d2d437 + size: 214159 + - path: nodes/uncorr_AIMD/ASEMD_16/model + hash: md5 + md5: 12b6f1004c978b29faa646b58ac3d821.dir + size: 532884023 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD_16/node-meta.json + hash: md5 + md5: c70184d68144011be69009432da6b4ee + size: 48 + - path: nodes/uncorr_AIMD/ASEMD_16/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD_16/trajectory.h5 + hash: md5 + md5: e8aca33a3c2cb347c53c578dc52fd1f1 + size: 194899168 + uncorr_AIMD_ASEMD_17: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_17 + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD_17: + data_id: 17 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD_17+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD_17/metrics_dict.csv + hash: md5 + md5: 5f706381705132555791925b6c58a017 + size: 214163 + - path: nodes/uncorr_AIMD/ASEMD_17/model + hash: md5 + md5: 2e2037807869be99e744f538f2554959.dir + size: 532875842 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD_17/node-meta.json + hash: md5 + md5: 223b1a640fcca1467e08970225a2dbe6 + size: 48 + - path: nodes/uncorr_AIMD/ASEMD_17/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD_17/trajectory.h5 + hash: md5 + md5: 0c83de458c97e2df52c997b65a8df1d3 + size: 194899168 + uncorr_AIMD_ASEMD_18: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_18 + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD_18: + data_id: 18 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD_18+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD_18/metrics_dict.csv + hash: md5 + md5: 2c92bd97cae9d1ab336a72901987488f + size: 214254 + - path: nodes/uncorr_AIMD/ASEMD_18/model + hash: md5 + md5: 21fbed8a768d348b53d93637ba284f5b.dir + size: 532897388 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD_18/node-meta.json + hash: md5 + md5: b40e0c341816f6c01a395e65fbab36c1 + size: 48 + - path: nodes/uncorr_AIMD/ASEMD_18/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD_18/trajectory.h5 + hash: md5 + md5: f80b9f3c77177159dcc3589aa14580b7 + size: 194899168 + uncorr_AIMD_ASEMD_19: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_19 + deps: + - path: nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + hash: md5 + md5: c270842d8b9688eb093548db9acaaa1f + size: 84032 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + hash: md5 + md5: 7710e72d9b244c1000376ce2e796284c.dir + size: 31393582 + nfiles: 3 + - path: nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json + hash: md5 + md5: 24607c6327c8a792a5e88eca72548ac9 + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + hash: md5 + md5: 1b5ebfbec82ec91df4fe7f053d96f4ce + size: 48 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: 898ded87060fa640f6c862d32e02978f + size: 338 + - path: nodes/uncorr_AIMD/ConfigurationSelection/selection.png + hash: md5 + md5: 3961f24c3737224cd85fc4fb4579f0ba + size: 29676 + params: + params.yaml: + uncorr_AIMD_ASEMD_19: + data_id: 19 + dump_rate: 1000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + seed: 42 + steps: 5000 + use_momenta: false + wrap: false + uncorr_AIMD_ASEMD_19+thermostat: + friction: 0.01 + temperature: 353 + time_step: 0.5 + outs: + - path: nodes/uncorr_AIMD/ASEMD_19/metrics_dict.csv + hash: md5 + md5: be72cdaf4de0ca41f2bf18fd431ea009 + size: 214120 + - path: nodes/uncorr_AIMD/ASEMD_19/model + hash: md5 + md5: 9b688d8ce2f6d8daee070f2caf58eb3c.dir + size: 532872845 + nfiles: 7 + - path: nodes/uncorr_AIMD/ASEMD_19/node-meta.json + hash: md5 + md5: fa9411d11517c803901d527a76f544a1 + size: 48 + - path: nodes/uncorr_AIMD/ASEMD_19/steps_before_stopping.json + hash: md5 + md5: 6bb61e3b7bce0931da574d19d1d82c88 + size: 2 + - path: nodes/uncorr_AIMD/ASEMD_19/trajectory.h5 + hash: md5 + md5: c2ab6d7b9d4ef466142bcd581188049a + size: 194899168 diff --git a/dvc.yaml b/dvc.yaml index 284734e..da0da40 100644 --- a/dvc.yaml +++ b/dvc.yaml @@ -267,6 +267,25 @@ plots: x_label: epochs y: val_loss y_label: validation loss +- nodes/uncorr_AIMD/ASEMD/metrics_dict.csv: {} +- nodes/uncorr_AIMD/ASEMD_1/metrics_dict.csv: {} +- nodes/uncorr_AIMD/ASEMD_2/metrics_dict.csv: {} +- nodes/uncorr_AIMD/ASEMD_3/metrics_dict.csv: {} +- nodes/uncorr_AIMD/ASEMD_4/metrics_dict.csv: {} +- nodes/uncorr_AIMD/ASEMD_13/metrics_dict.csv: {} +- nodes/uncorr_AIMD/ASEMD_7/metrics_dict.csv: {} +- nodes/uncorr_AIMD/ASEMD_15/metrics_dict.csv: {} +- nodes/uncorr_AIMD/ASEMD_5/metrics_dict.csv: {} +- nodes/uncorr_AIMD/ASEMD_9/metrics_dict.csv: {} +- nodes/uncorr_AIMD/ASEMD_14/metrics_dict.csv: {} +- nodes/uncorr_AIMD/ASEMD_6/metrics_dict.csv: {} +- nodes/uncorr_AIMD/ASEMD_19/metrics_dict.csv: {} +- nodes/uncorr_AIMD/ASEMD_16/metrics_dict.csv: {} +- nodes/uncorr_AIMD/ASEMD_8/metrics_dict.csv: {} +- nodes/uncorr_AIMD/ASEMD_10/metrics_dict.csv: {} +- nodes/uncorr_AIMD/ASEMD_18/metrics_dict.csv: {} +- nodes/uncorr_AIMD/ASEMD_17/metrics_dict.csv: {} +- nodes/uncorr_AIMD/ASEMD_11/metrics_dict.csv: {} stages: ML0_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML0_ConfigurationSelection @@ -352,7 +371,7 @@ stages: - nodes/ML0/MLModel/val_atoms.extxyz params: - ML0_MLModel - - config/initial_model.yaml: + - config/initial_model.yaml: null ML0_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML0_Prediction deps: @@ -462,7 +481,7 @@ stages: - nodes/ML10/CP2KSinglePoint/atoms.h5 - nodes/ML10/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null ML10_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML10_ConfigurationSelection deps: @@ -675,7 +694,7 @@ stages: - nodes/ML10/MLModel/val_atoms.extxyz params: - ML10_MLModel - - config/initial_model.yaml: + - config/initial_model.yaml: null ML10_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML10_Prediction deps: @@ -735,7 +754,7 @@ stages: - nodes/ML11_MultiPack/CP2KSinglePoint/atoms.h5 - nodes/ML11_MultiPack/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null ML11_MultiPack_EnergyHistogram: cmd: zntrack run ipsuite.nodes.EnergyHistogram --name ML11_MultiPack_EnergyHistogram deps: @@ -898,7 +917,7 @@ stages: - nodes/ML11_MultiPack/MLModel/val_atoms.extxyz params: - ML11_MultiPack_MLModel - - config/initial_model.yaml: + - config/initial_model.yaml: null ML11_MultiPack_MultiPackmol: cmd: zntrack run ipsuite.nodes.MultiPackmol --name ML11_MultiPack_MultiPackmol deps: @@ -1056,7 +1075,7 @@ stages: - nodes/ML12/CP2KSinglePoint/atoms.h5 - nodes/ML12/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null ML12_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML12_ConfigurationSelection deps: @@ -1293,7 +1312,7 @@ stages: - nodes/ML12/MLModel/val_atoms.extxyz params: - ML12_MLModel - - config/initial_model.yaml: + - config/initial_model.yaml: null ML12_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML12_Prediction deps: @@ -1379,7 +1398,7 @@ stages: - nodes/ML13/CP2KSinglePoint/atoms.h5 - nodes/ML13/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null ML13_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML13_ConfigurationSelection deps: @@ -1515,7 +1534,7 @@ stages: - nodes/ML13/MLModel/val_atoms.extxyz params: - ML13_MLModel - - config/initial_model.yaml: + - config/initial_model.yaml: null ML13_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML13_Prediction deps: @@ -1602,7 +1621,7 @@ stages: - nodes/ML14/CP2KSinglePoint/atoms.h5 - nodes/ML14/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null ML14_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML14_ConfigurationSelection deps: @@ -1872,7 +1891,7 @@ stages: - nodes/ML14/MLModel/val_atoms.extxyz params: - ML14_MLModel - - config/initial_model.yaml: + - config/initial_model.yaml: null ML14_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML14_Prediction deps: @@ -1960,7 +1979,7 @@ stages: - nodes/ML15/CP2KSinglePoint/atoms.h5 - nodes/ML15/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null ML15_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML15_ConfigurationSelection deps: @@ -2240,7 +2259,7 @@ stages: - nodes/ML15/MLModel/val_atoms.extxyz params: - ML15_MLModel - - config/initial_model.yaml: + - config/initial_model.yaml: null ML15_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML15_Prediction deps: @@ -2347,7 +2366,7 @@ stages: - nodes/ML16/CP2KSinglePoint/atoms.h5 - nodes/ML16/CP2KSinglePoint/cp2k params: - - config/cp2k_wo_d3.yaml: + - config/cp2k_wo_d3.yaml: null ML16_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name ML16_CP2KSinglePoint_1 deps: @@ -2363,7 +2382,7 @@ stages: - nodes/ML16/CP2KSinglePoint_1/atoms.h5 - nodes/ML16/CP2KSinglePoint_1/cp2k params: - - config/cp2k_wo_d3.yaml: + - config/cp2k_wo_d3.yaml: null ML16_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML16_ConfigurationSelection deps: @@ -2503,7 +2522,7 @@ stages: - nodes/ML16/MLModel/val_atoms.extxyz params: - ML16_MLModel - - config/wod3.yaml: + - config/wod3.yaml: null ML16_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML16_Prediction deps: @@ -2570,7 +2589,7 @@ stages: - nodes/ML17_datasets/CP2KSinglePoint/atoms.h5 - nodes/ML17_datasets/CP2KSinglePoint/cp2k params: - - config/cp2k_wo_d3.yaml: + - config/cp2k_wo_d3.yaml: null ML17_datasets_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name ML17_datasets_CP2KSinglePoint_1 deps: @@ -2589,7 +2608,7 @@ stages: - nodes/ML17_datasets/CP2KSinglePoint_1/atoms.h5 - nodes/ML17_datasets/CP2KSinglePoint_1/cp2k params: - - config/cp2k_wo_d3.yaml: + - config/cp2k_wo_d3.yaml: null ML17_datasets_TorchD3: cmd: zntrack run ipsuite.nodes.TorchD3 --name ML17_datasets_TorchD3 deps: @@ -3313,7 +3332,7 @@ stages: - nodes/ML17_training/MLModel/val_atoms.extxyz params: - ML17_training_MLModel - - config/ml17_ensemble.yaml: + - config/ml17_ensemble.yaml: null ML17_training_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name ML17_training_MLModel_1 deps: @@ -3333,7 +3352,7 @@ stages: - nodes/ML17_training/MLModel_1/val_atoms.extxyz params: - ML17_training_MLModel_1 - - config/ml17_ensemble.yaml: + - config/ml17_ensemble.yaml: null ML17_training_MLModel_2: cmd: zntrack run ipsuite.nodes.Apax --name ML17_training_MLModel_2 deps: @@ -3353,7 +3372,7 @@ stages: - nodes/ML17_training/MLModel_2/val_atoms.extxyz params: - ML17_training_MLModel_2 - - config/ml17_ensemble_long_cutoff.yaml: + - config/ml17_ensemble_long_cutoff.yaml: null ML17_training_MLModel_3: cmd: zntrack run ipsuite.nodes.Apax --name ML17_training_MLModel_3 deps: @@ -3373,7 +3392,7 @@ stages: - nodes/ML17_training/MLModel_3/val_atoms.extxyz params: - ML17_training_MLModel_3 - - config/ml17_ensemble.yaml: + - config/ml17_ensemble.yaml: null ML17_training_MLModel_4: cmd: zntrack run ipsuite.nodes.Apax --name ML17_training_MLModel_4 deps: @@ -3393,7 +3412,7 @@ stages: - nodes/ML17_training/MLModel_4/val_atoms.extxyz params: - ML17_training_MLModel_4 - - config/ml17.yaml: + - config/ml17.yaml: null ML1_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name ML1_ASEGeoOpt deps: @@ -3458,7 +3477,7 @@ stages: - nodes/ML1/CP2KSinglePoint/atoms.h5 - nodes/ML1/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null ML1_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML1_ConfigurationSelection deps: @@ -3563,7 +3582,7 @@ stages: - nodes/ML1/MLModel/val_atoms.extxyz params: - ML1_MLModel - - config/initial_model.yaml: + - config/initial_model.yaml: null ML1_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML1_Prediction deps: @@ -3672,7 +3691,7 @@ stages: - nodes/ML2/CP2KSinglePoint/atoms.h5 - nodes/ML2/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null ML2_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML2_ConfigurationSelection deps: @@ -3789,7 +3808,7 @@ stages: - nodes/ML2/MLModel/val_atoms.extxyz params: - ML2_MLModel - - config/initial_model.yaml: + - config/initial_model.yaml: null ML2_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML2_Prediction deps: @@ -3898,7 +3917,7 @@ stages: - nodes/ML3/CP2KSinglePoint/atoms.h5 - nodes/ML3/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null ML3_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML3_ConfigurationSelection deps: @@ -4027,7 +4046,7 @@ stages: - nodes/ML3/MLModel/val_atoms.extxyz params: - ML3_MLModel - - config/initial_model.yaml: + - config/initial_model.yaml: null ML3_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML3_Prediction deps: @@ -4136,7 +4155,7 @@ stages: - nodes/ML4/CP2KSinglePoint/atoms.h5 - nodes/ML4/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null ML4_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML4_ConfigurationSelection deps: @@ -4277,7 +4296,7 @@ stages: - nodes/ML4/MLModel/val_atoms.extxyz params: - ML4_MLModel - - config/initial_model.yaml: + - config/initial_model.yaml: null ML4_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML4_Prediction deps: @@ -4387,7 +4406,7 @@ stages: - nodes/ML5/CP2KSinglePoint/atoms.h5 - nodes/ML5/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null ML5_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML5_ConfigurationSelection deps: @@ -4540,7 +4559,7 @@ stages: - nodes/ML5/MLModel/val_atoms.extxyz params: - ML5_MLModel - - config/initial_model.yaml: + - config/initial_model.yaml: null ML5_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML5_Prediction deps: @@ -4650,7 +4669,7 @@ stages: - nodes/ML6/CP2KSinglePoint/atoms.h5 - nodes/ML6/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null ML6_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML6_ConfigurationSelection deps: @@ -4815,7 +4834,7 @@ stages: - nodes/ML6/MLModel/val_atoms.extxyz params: - ML6_MLModel - - config/initial_model.yaml: + - config/initial_model.yaml: null ML6_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML6_Prediction deps: @@ -4925,7 +4944,7 @@ stages: - nodes/ML7/CP2KSinglePoint/atoms.h5 - nodes/ML7/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null ML7_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML7_ConfigurationSelection deps: @@ -5102,7 +5121,7 @@ stages: - nodes/ML7/MLModel/val_atoms.extxyz params: - ML7_MLModel - - config/initial_model.yaml: + - config/initial_model.yaml: null ML7_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML7_Prediction deps: @@ -5212,7 +5231,7 @@ stages: - nodes/ML8/CP2KSinglePoint/atoms.h5 - nodes/ML8/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null ML8_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML8_ConfigurationSelection deps: @@ -5401,7 +5420,7 @@ stages: - nodes/ML8/MLModel/val_atoms.extxyz params: - ML8_MLModel - - config/initial_model.yaml: + - config/initial_model.yaml: null ML8_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML8_Prediction deps: @@ -5511,7 +5530,7 @@ stages: - nodes/ML9/CP2KSinglePoint/atoms.h5 - nodes/ML9/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null ML9_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML9_ConfigurationSelection deps: @@ -5712,7 +5731,7 @@ stages: - nodes/ML9/MLModel/val_atoms.extxyz params: - ML9_MLModel - - config/initial_model.yaml: + - config/initial_model.yaml: null ML9_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name ML9_Prediction deps: @@ -5997,7 +6016,7 @@ stages: - nodes/VS/CP2KSinglePoint/atoms.h5 - nodes/VS/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null VS_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.RandomSelection --name VS_ConfigurationSelection deps: @@ -6214,7 +6233,7 @@ stages: - nodes/VS/MLModel/val_atoms.extxyz params: - VS_MLModel - - config/initial_model.yaml: + - config/initial_model.yaml: null VS_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name VS_Prediction deps: @@ -6309,7 +6328,7 @@ stages: - nodes/classical/CP2KSinglePoint/atoms.h5 - nodes/classical/CP2KSinglePoint/cp2k params: - - config/cp2k.yaml: + - config/cp2k.yaml: null classical_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.RandomSelection --name classical_ConfigurationSelection deps: @@ -6420,7 +6439,7 @@ stages: - nodes/classical/MLModel/val_atoms.extxyz params: - classical_MLModel - - config/initial_model.yaml: + - config/initial_model.yaml: null classical_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name classical_Prediction deps: @@ -6483,7 +6502,7 @@ stages: - nodes/d3_models/MLModel/val_atoms.extxyz params: - d3_models_MLModel - - config/final.yaml: + - config/final.yaml: null d3_models_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name d3_models_MLModel_1 deps: @@ -6503,7 +6522,7 @@ stages: - nodes/d3_models/MLModel_1/val_atoms.extxyz params: - d3_models_MLModel_1 - - config/final.yaml: + - config/final.yaml: null depl_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name depl_ASEGeoOpt deps: @@ -6597,7 +6616,7 @@ stages: - nodes/depl/ApaxJaxMD/md params: - depl_ApaxJaxMD - - config/md.yaml: + - config/md.yaml: null depl_Packmol: cmd: zntrack run ipsuite.nodes.Packmol --name depl_Packmol deps: @@ -6721,7 +6740,7 @@ stages: - nodes/final/MLModel/val_atoms.extxyz params: - final_MLModel - - config/final.yaml: + - config/final.yaml: null final_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction deps: @@ -6836,7 +6855,7 @@ stages: - nodes/final_ensemble/MLModel/val_atoms.extxyz params: - final_ensemble_MLModel - - config/final_ensemble.yaml: + - config/final_ensemble.yaml: null final_ensemble_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name final_ensemble_Prediction deps: @@ -7024,164 +7043,6 @@ stages: - nodes/torch_d3_labels/TorchD3_3/atoms.h5 params: - torch_d3_labels_TorchD3_3 - wo_d3_CP2KSinglePoint: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name wo_d3_CP2KSinglePoint - deps: - - GTH_BASIS_SETS - - GTH_POTENTIALS - - nodes/ML0/ConfigurationSelection/node-meta.json - - nodes/ML0/ConfigurationSelection/selected_configurations.json - - nodes/ML0/ConfigurationSelection/selection.png - - nodes/ML1/CP2KSinglePoint/atoms.h5 - - nodes/ML1/CP2KSinglePoint/cp2k - - nodes/ML1/CP2KSinglePoint/node-meta.json - - nodes/ML10/CP2KSinglePoint/atoms.h5 - - nodes/ML10/CP2KSinglePoint/cp2k - - nodes/ML10/CP2KSinglePoint/node-meta.json - - nodes/ML11_MultiPack/CP2KSinglePoint/atoms.h5 - - nodes/ML11_MultiPack/CP2KSinglePoint/cp2k - - nodes/ML11_MultiPack/CP2KSinglePoint/node-meta.json - - nodes/ML12/CP2KSinglePoint/atoms.h5 - - nodes/ML12/CP2KSinglePoint/cp2k - - nodes/ML12/CP2KSinglePoint/node-meta.json - - nodes/ML13/CP2KSinglePoint/atoms.h5 - - nodes/ML13/CP2KSinglePoint/cp2k - - nodes/ML13/CP2KSinglePoint/node-meta.json - - nodes/ML14/CP2KSinglePoint/atoms.h5 - - nodes/ML14/CP2KSinglePoint/cp2k - - nodes/ML14/CP2KSinglePoint/node-meta.json - - nodes/ML15/CP2KSinglePoint/atoms.h5 - - nodes/ML15/CP2KSinglePoint/cp2k - - nodes/ML15/CP2KSinglePoint/node-meta.json - - nodes/ML2/CP2KSinglePoint/atoms.h5 - - nodes/ML2/CP2KSinglePoint/cp2k - - nodes/ML2/CP2KSinglePoint/node-meta.json - - nodes/ML3/CP2KSinglePoint/atoms.h5 - - nodes/ML3/CP2KSinglePoint/cp2k - - nodes/ML3/CP2KSinglePoint/node-meta.json - - nodes/ML4/CP2KSinglePoint/atoms.h5 - - nodes/ML4/CP2KSinglePoint/cp2k - - nodes/ML4/CP2KSinglePoint/node-meta.json - - nodes/ML5/CP2KSinglePoint/atoms.h5 - - nodes/ML5/CP2KSinglePoint/cp2k - - nodes/ML5/CP2KSinglePoint/node-meta.json - - nodes/ML6/CP2KSinglePoint/atoms.h5 - - nodes/ML6/CP2KSinglePoint/cp2k - - nodes/ML6/CP2KSinglePoint/node-meta.json - - nodes/ML7/CP2KSinglePoint/atoms.h5 - - nodes/ML7/CP2KSinglePoint/cp2k - - nodes/ML7/CP2KSinglePoint/node-meta.json - - nodes/ML8/CP2KSinglePoint/atoms.h5 - - nodes/ML8/CP2KSinglePoint/cp2k - - nodes/ML8/CP2KSinglePoint/node-meta.json - - nodes/ML9/CP2KSinglePoint/atoms.h5 - - nodes/ML9/CP2KSinglePoint/cp2k - - nodes/ML9/CP2KSinglePoint/node-meta.json - - nodes/VS/CP2KSinglePoint/atoms.h5 - - nodes/VS/CP2KSinglePoint/cp2k - - nodes/VS/CP2KSinglePoint/node-meta.json - - nodes/classical/ConfigurationSelection_2/node-meta.json - - nodes/classical/ConfigurationSelection_2/selected_configurations.json - - nodes/classical/ConfigurationSelection_2/selection.png - metrics: - - nodes/wo_d3/CP2KSinglePoint/node-meta.json: - cache: false - outs: - - nodes/wo_d3/CP2KSinglePoint/atoms.h5 - - nodes/wo_d3/CP2KSinglePoint/cp2k - params: - - config/cp2k_wo_d3.yaml: - wo_d3_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name wo_d3_CP2KSinglePoint_1 - deps: - - GTH_BASIS_SETS - - GTH_POTENTIALS - - nodes/classical/ConfigurationSelection_1/node-meta.json - - nodes/classical/ConfigurationSelection_1/selected_configurations.json - - nodes/classical/ConfigurationSelection_1/selection.png - metrics: - - nodes/wo_d3/CP2KSinglePoint_1/node-meta.json: - cache: false - outs: - - nodes/wo_d3/CP2KSinglePoint_1/atoms.h5 - - nodes/wo_d3/CP2KSinglePoint_1/cp2k - params: - - config/cp2k_wo_d3.yaml: - wo_d3_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name wo_d3_MLModel - deps: - - nodes/classical/ConfigurationSelection_1/node-meta.json - - nodes/classical/ConfigurationSelection_1/selected_configurations.json - - nodes/classical/ConfigurationSelection_1/selection.png - - nodes/wo_d3/CP2KSinglePoint/atoms.h5 - - nodes/wo_d3/CP2KSinglePoint/cp2k - - nodes/wo_d3/CP2KSinglePoint/node-meta.json - metrics: - - nodes/wo_d3/MLModel/metrics.json: - cache: false - - nodes/wo_d3/MLModel/node-meta.json: - cache: false - outs: - - nodes/wo_d3/MLModel/apax_model - - nodes/wo_d3/MLModel/log.csv - - nodes/wo_d3/MLModel/train_atoms.extxyz - - nodes/wo_d3/MLModel/val_atoms.extxyz - params: - - wo_d3_MLModel - - config/final.yaml: - wo_d3_model_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name wo_d3_model_MLModel - deps: - - nodes/wo_d3/CP2KSinglePoint/atoms.h5 - - nodes/wo_d3/CP2KSinglePoint/cp2k - - nodes/wo_d3/CP2KSinglePoint/node-meta.json - - nodes/wo_d3/CP2KSinglePoint_1/atoms.h5 - - nodes/wo_d3/CP2KSinglePoint_1/cp2k - - nodes/wo_d3/CP2KSinglePoint_1/node-meta.json - metrics: - - nodes/wo_d3_model/MLModel/metrics.json: - cache: false - - nodes/wo_d3_model/MLModel/node-meta.json: - cache: false - outs: - - nodes/wo_d3_model/MLModel/apax_model - - nodes/wo_d3_model/MLModel/log.csv - - nodes/wo_d3_model/MLModel/train_atoms.extxyz - - nodes/wo_d3_model/MLModel/val_atoms.extxyz - params: - - wo_d3_model_MLModel - - config/final.yaml: - uncorr_AIMD_ConfigurationSelection: - cmd: zntrack run ipsuite.nodes.UniformTemporalSelection --name uncorr_AIMD_ConfigurationSelection - deps: - - nodes/depl/ApaxJaxMD/initial_structure.extxyz - - nodes/depl/ApaxJaxMD/md - - nodes/depl/ApaxJaxMD/node-meta.json - params: - - uncorr_AIMD_ConfigurationSelection - outs: - - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - metrics: - - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json: - cache: false - uncorr_AIMD_CP2KSinglePoint: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name uncorr_AIMD_CP2KSinglePoint - deps: - - GTH_BASIS_SETS - - GTH_POTENTIALS - - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_CP2KSinglePoint - - config/cp2k_no_c9.yaml: - outs: - - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k - metrics: - - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json: - cache: false uncorr_AIMD_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD deps: @@ -7191,18 +7052,18 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD - - uncorr_AIMD_ASEMD+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD/model - - nodes/uncorr_AIMD/ASEMD/trajectory.h5 metrics: - nodes/uncorr_AIMD/ASEMD/node-meta.json: cache: false - nodes/uncorr_AIMD/ASEMD/steps_before_stopping.json: cache: false + outs: + - nodes/uncorr_AIMD/ASEMD/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD/model + - nodes/uncorr_AIMD/ASEMD/trajectory.h5 + params: + - uncorr_AIMD_ASEMD + - uncorr_AIMD_ASEMD+thermostat uncorr_AIMD_ASEMD_1: cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_1 deps: @@ -7212,20 +7073,20 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD_1 - - uncorr_AIMD_ASEMD_1+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD_1/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_1/model - - nodes/uncorr_AIMD/ASEMD_1/trajectory.h5 metrics: - nodes/uncorr_AIMD/ASEMD_1/node-meta.json: cache: false - nodes/uncorr_AIMD/ASEMD_1/steps_before_stopping.json: cache: false - uncorr_AIMD_ASEMD_2: - cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_2 + outs: + - nodes/uncorr_AIMD/ASEMD_1/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_1/model + - nodes/uncorr_AIMD/ASEMD_1/trajectory.h5 + params: + - uncorr_AIMD_ASEMD_1 + - uncorr_AIMD_ASEMD_1+thermostat + uncorr_AIMD_ASEMD_10: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_10 deps: - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k @@ -7233,20 +7094,20 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD_2 - - uncorr_AIMD_ASEMD_2+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD_2/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_2/model - - nodes/uncorr_AIMD/ASEMD_2/trajectory.h5 metrics: - - nodes/uncorr_AIMD/ASEMD_2/node-meta.json: + - nodes/uncorr_AIMD/ASEMD_10/node-meta.json: cache: false - - nodes/uncorr_AIMD/ASEMD_2/steps_before_stopping.json: + - nodes/uncorr_AIMD/ASEMD_10/steps_before_stopping.json: cache: false - uncorr_AIMD_ASEMD_3: - cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_3 + outs: + - nodes/uncorr_AIMD/ASEMD_10/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_10/model + - nodes/uncorr_AIMD/ASEMD_10/trajectory.h5 + params: + - uncorr_AIMD_ASEMD_10 + - uncorr_AIMD_ASEMD_10+thermostat + uncorr_AIMD_ASEMD_11: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_11 deps: - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k @@ -7254,20 +7115,20 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD_3 - - uncorr_AIMD_ASEMD_3+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD_3/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_3/model - - nodes/uncorr_AIMD/ASEMD_3/trajectory.h5 metrics: - - nodes/uncorr_AIMD/ASEMD_3/node-meta.json: + - nodes/uncorr_AIMD/ASEMD_11/node-meta.json: cache: false - - nodes/uncorr_AIMD/ASEMD_3/steps_before_stopping.json: + - nodes/uncorr_AIMD/ASEMD_11/steps_before_stopping.json: cache: false - uncorr_AIMD_ASEMD_4: - cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_4 + outs: + - nodes/uncorr_AIMD/ASEMD_11/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_11/model + - nodes/uncorr_AIMD/ASEMD_11/trajectory.h5 + params: + - uncorr_AIMD_ASEMD_11 + - uncorr_AIMD_ASEMD_11+thermostat + uncorr_AIMD_ASEMD_12: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_12 deps: - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k @@ -7275,20 +7136,20 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD_4 - - uncorr_AIMD_ASEMD_4+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD_4/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_4/model - - nodes/uncorr_AIMD/ASEMD_4/trajectory.h5 metrics: - - nodes/uncorr_AIMD/ASEMD_4/node-meta.json: + - nodes/uncorr_AIMD/ASEMD_12/node-meta.json: cache: false - - nodes/uncorr_AIMD/ASEMD_4/steps_before_stopping.json: + - nodes/uncorr_AIMD/ASEMD_12/steps_before_stopping.json: cache: false - uncorr_AIMD_ASEMD_5: - cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_5 + outs: + - nodes/uncorr_AIMD/ASEMD_12/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_12/model + - nodes/uncorr_AIMD/ASEMD_12/trajectory.h5 + params: + - uncorr_AIMD_ASEMD_12 + - uncorr_AIMD_ASEMD_12+thermostat + uncorr_AIMD_ASEMD_13: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_13 deps: - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k @@ -7296,20 +7157,20 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD_5 - - uncorr_AIMD_ASEMD_5+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD_5/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_5/model - - nodes/uncorr_AIMD/ASEMD_5/trajectory.h5 metrics: - - nodes/uncorr_AIMD/ASEMD_5/node-meta.json: + - nodes/uncorr_AIMD/ASEMD_13/node-meta.json: cache: false - - nodes/uncorr_AIMD/ASEMD_5/steps_before_stopping.json: + - nodes/uncorr_AIMD/ASEMD_13/steps_before_stopping.json: cache: false - uncorr_AIMD_ASEMD_6: - cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_6 + outs: + - nodes/uncorr_AIMD/ASEMD_13/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_13/model + - nodes/uncorr_AIMD/ASEMD_13/trajectory.h5 + params: + - uncorr_AIMD_ASEMD_13 + - uncorr_AIMD_ASEMD_13+thermostat + uncorr_AIMD_ASEMD_14: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_14 deps: - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k @@ -7317,20 +7178,20 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD_6 - - uncorr_AIMD_ASEMD_6+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD_6/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_6/model - - nodes/uncorr_AIMD/ASEMD_6/trajectory.h5 metrics: - - nodes/uncorr_AIMD/ASEMD_6/node-meta.json: + - nodes/uncorr_AIMD/ASEMD_14/node-meta.json: cache: false - - nodes/uncorr_AIMD/ASEMD_6/steps_before_stopping.json: + - nodes/uncorr_AIMD/ASEMD_14/steps_before_stopping.json: cache: false - uncorr_AIMD_ASEMD_7: - cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_7 + outs: + - nodes/uncorr_AIMD/ASEMD_14/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_14/model + - nodes/uncorr_AIMD/ASEMD_14/trajectory.h5 + params: + - uncorr_AIMD_ASEMD_14 + - uncorr_AIMD_ASEMD_14+thermostat + uncorr_AIMD_ASEMD_15: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_15 deps: - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k @@ -7338,20 +7199,20 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD_7 - - uncorr_AIMD_ASEMD_7+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD_7/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_7/model - - nodes/uncorr_AIMD/ASEMD_7/trajectory.h5 metrics: - - nodes/uncorr_AIMD/ASEMD_7/node-meta.json: + - nodes/uncorr_AIMD/ASEMD_15/node-meta.json: cache: false - - nodes/uncorr_AIMD/ASEMD_7/steps_before_stopping.json: + - nodes/uncorr_AIMD/ASEMD_15/steps_before_stopping.json: cache: false - uncorr_AIMD_ASEMD_8: - cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_8 + outs: + - nodes/uncorr_AIMD/ASEMD_15/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_15/model + - nodes/uncorr_AIMD/ASEMD_15/trajectory.h5 + params: + - uncorr_AIMD_ASEMD_15 + - uncorr_AIMD_ASEMD_15+thermostat + uncorr_AIMD_ASEMD_16: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_16 deps: - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k @@ -7359,20 +7220,20 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD_8 - - uncorr_AIMD_ASEMD_8+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD_8/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_8/model - - nodes/uncorr_AIMD/ASEMD_8/trajectory.h5 metrics: - - nodes/uncorr_AIMD/ASEMD_8/node-meta.json: + - nodes/uncorr_AIMD/ASEMD_16/node-meta.json: cache: false - - nodes/uncorr_AIMD/ASEMD_8/steps_before_stopping.json: + - nodes/uncorr_AIMD/ASEMD_16/steps_before_stopping.json: cache: false - uncorr_AIMD_ASEMD_9: - cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_9 + outs: + - nodes/uncorr_AIMD/ASEMD_16/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_16/model + - nodes/uncorr_AIMD/ASEMD_16/trajectory.h5 + params: + - uncorr_AIMD_ASEMD_16 + - uncorr_AIMD_ASEMD_16+thermostat + uncorr_AIMD_ASEMD_17: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_17 deps: - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k @@ -7380,20 +7241,20 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD_9 - - uncorr_AIMD_ASEMD_9+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD_9/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_9/model - - nodes/uncorr_AIMD/ASEMD_9/trajectory.h5 metrics: - - nodes/uncorr_AIMD/ASEMD_9/node-meta.json: + - nodes/uncorr_AIMD/ASEMD_17/node-meta.json: cache: false - - nodes/uncorr_AIMD/ASEMD_9/steps_before_stopping.json: + - nodes/uncorr_AIMD/ASEMD_17/steps_before_stopping.json: cache: false - uncorr_AIMD_ASEMD_10: - cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_10 + outs: + - nodes/uncorr_AIMD/ASEMD_17/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_17/model + - nodes/uncorr_AIMD/ASEMD_17/trajectory.h5 + params: + - uncorr_AIMD_ASEMD_17 + - uncorr_AIMD_ASEMD_17+thermostat + uncorr_AIMD_ASEMD_18: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_18 deps: - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k @@ -7401,20 +7262,20 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD_10 - - uncorr_AIMD_ASEMD_10+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD_10/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_10/model - - nodes/uncorr_AIMD/ASEMD_10/trajectory.h5 metrics: - - nodes/uncorr_AIMD/ASEMD_10/node-meta.json: + - nodes/uncorr_AIMD/ASEMD_18/node-meta.json: cache: false - - nodes/uncorr_AIMD/ASEMD_10/steps_before_stopping.json: + - nodes/uncorr_AIMD/ASEMD_18/steps_before_stopping.json: cache: false - uncorr_AIMD_ASEMD_11: - cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_11 + outs: + - nodes/uncorr_AIMD/ASEMD_18/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_18/model + - nodes/uncorr_AIMD/ASEMD_18/trajectory.h5 + params: + - uncorr_AIMD_ASEMD_18 + - uncorr_AIMD_ASEMD_18+thermostat + uncorr_AIMD_ASEMD_19: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_19 deps: - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k @@ -7422,20 +7283,20 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD_11 - - uncorr_AIMD_ASEMD_11+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD_11/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_11/model - - nodes/uncorr_AIMD/ASEMD_11/trajectory.h5 metrics: - - nodes/uncorr_AIMD/ASEMD_11/node-meta.json: + - nodes/uncorr_AIMD/ASEMD_19/node-meta.json: cache: false - - nodes/uncorr_AIMD/ASEMD_11/steps_before_stopping.json: + - nodes/uncorr_AIMD/ASEMD_19/steps_before_stopping.json: cache: false - uncorr_AIMD_ASEMD_12: - cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_12 + outs: + - nodes/uncorr_AIMD/ASEMD_19/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_19/model + - nodes/uncorr_AIMD/ASEMD_19/trajectory.h5 + params: + - uncorr_AIMD_ASEMD_19 + - uncorr_AIMD_ASEMD_19+thermostat + uncorr_AIMD_ASEMD_2: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_2 deps: - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k @@ -7443,20 +7304,20 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD_12 - - uncorr_AIMD_ASEMD_12+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD_12/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_12/model - - nodes/uncorr_AIMD/ASEMD_12/trajectory.h5 metrics: - - nodes/uncorr_AIMD/ASEMD_12/node-meta.json: + - nodes/uncorr_AIMD/ASEMD_2/node-meta.json: cache: false - - nodes/uncorr_AIMD/ASEMD_12/steps_before_stopping.json: + - nodes/uncorr_AIMD/ASEMD_2/steps_before_stopping.json: cache: false - uncorr_AIMD_ASEMD_13: - cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_13 + outs: + - nodes/uncorr_AIMD/ASEMD_2/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_2/model + - nodes/uncorr_AIMD/ASEMD_2/trajectory.h5 + params: + - uncorr_AIMD_ASEMD_2 + - uncorr_AIMD_ASEMD_2+thermostat + uncorr_AIMD_ASEMD_3: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_3 deps: - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k @@ -7464,20 +7325,20 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD_13 - - uncorr_AIMD_ASEMD_13+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD_13/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_13/model - - nodes/uncorr_AIMD/ASEMD_13/trajectory.h5 metrics: - - nodes/uncorr_AIMD/ASEMD_13/node-meta.json: + - nodes/uncorr_AIMD/ASEMD_3/node-meta.json: cache: false - - nodes/uncorr_AIMD/ASEMD_13/steps_before_stopping.json: + - nodes/uncorr_AIMD/ASEMD_3/steps_before_stopping.json: cache: false - uncorr_AIMD_ASEMD_14: - cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_14 + outs: + - nodes/uncorr_AIMD/ASEMD_3/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_3/model + - nodes/uncorr_AIMD/ASEMD_3/trajectory.h5 + params: + - uncorr_AIMD_ASEMD_3 + - uncorr_AIMD_ASEMD_3+thermostat + uncorr_AIMD_ASEMD_4: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_4 deps: - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k @@ -7485,20 +7346,20 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD_14 - - uncorr_AIMD_ASEMD_14+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD_14/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_14/model - - nodes/uncorr_AIMD/ASEMD_14/trajectory.h5 metrics: - - nodes/uncorr_AIMD/ASEMD_14/node-meta.json: + - nodes/uncorr_AIMD/ASEMD_4/node-meta.json: cache: false - - nodes/uncorr_AIMD/ASEMD_14/steps_before_stopping.json: + - nodes/uncorr_AIMD/ASEMD_4/steps_before_stopping.json: cache: false - uncorr_AIMD_ASEMD_15: - cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_15 + outs: + - nodes/uncorr_AIMD/ASEMD_4/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_4/model + - nodes/uncorr_AIMD/ASEMD_4/trajectory.h5 + params: + - uncorr_AIMD_ASEMD_4 + - uncorr_AIMD_ASEMD_4+thermostat + uncorr_AIMD_ASEMD_5: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_5 deps: - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k @@ -7506,20 +7367,20 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD_15 - - uncorr_AIMD_ASEMD_15+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD_15/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_15/model - - nodes/uncorr_AIMD/ASEMD_15/trajectory.h5 metrics: - - nodes/uncorr_AIMD/ASEMD_15/node-meta.json: + - nodes/uncorr_AIMD/ASEMD_5/node-meta.json: cache: false - - nodes/uncorr_AIMD/ASEMD_15/steps_before_stopping.json: + - nodes/uncorr_AIMD/ASEMD_5/steps_before_stopping.json: cache: false - uncorr_AIMD_ASEMD_16: - cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_16 + outs: + - nodes/uncorr_AIMD/ASEMD_5/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_5/model + - nodes/uncorr_AIMD/ASEMD_5/trajectory.h5 + params: + - uncorr_AIMD_ASEMD_5 + - uncorr_AIMD_ASEMD_5+thermostat + uncorr_AIMD_ASEMD_6: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_6 deps: - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k @@ -7527,20 +7388,20 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD_16 - - uncorr_AIMD_ASEMD_16+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD_16/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_16/model - - nodes/uncorr_AIMD/ASEMD_16/trajectory.h5 metrics: - - nodes/uncorr_AIMD/ASEMD_16/node-meta.json: + - nodes/uncorr_AIMD/ASEMD_6/node-meta.json: cache: false - - nodes/uncorr_AIMD/ASEMD_16/steps_before_stopping.json: + - nodes/uncorr_AIMD/ASEMD_6/steps_before_stopping.json: cache: false - uncorr_AIMD_ASEMD_17: - cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_17 + outs: + - nodes/uncorr_AIMD/ASEMD_6/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_6/model + - nodes/uncorr_AIMD/ASEMD_6/trajectory.h5 + params: + - uncorr_AIMD_ASEMD_6 + - uncorr_AIMD_ASEMD_6+thermostat + uncorr_AIMD_ASEMD_7: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_7 deps: - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k @@ -7548,20 +7409,20 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD_17 - - uncorr_AIMD_ASEMD_17+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD_17/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_17/model - - nodes/uncorr_AIMD/ASEMD_17/trajectory.h5 metrics: - - nodes/uncorr_AIMD/ASEMD_17/node-meta.json: + - nodes/uncorr_AIMD/ASEMD_7/node-meta.json: cache: false - - nodes/uncorr_AIMD/ASEMD_17/steps_before_stopping.json: + - nodes/uncorr_AIMD/ASEMD_7/steps_before_stopping.json: cache: false - uncorr_AIMD_ASEMD_18: - cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_18 + outs: + - nodes/uncorr_AIMD/ASEMD_7/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_7/model + - nodes/uncorr_AIMD/ASEMD_7/trajectory.h5 + params: + - uncorr_AIMD_ASEMD_7 + - uncorr_AIMD_ASEMD_7+thermostat + uncorr_AIMD_ASEMD_8: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_8 deps: - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k @@ -7569,20 +7430,20 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png - params: - - uncorr_AIMD_ASEMD_18 - - uncorr_AIMD_ASEMD_18+thermostat - outs: - - nodes/uncorr_AIMD/ASEMD_18/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_18/model - - nodes/uncorr_AIMD/ASEMD_18/trajectory.h5 metrics: - - nodes/uncorr_AIMD/ASEMD_18/node-meta.json: + - nodes/uncorr_AIMD/ASEMD_8/node-meta.json: cache: false - - nodes/uncorr_AIMD/ASEMD_18/steps_before_stopping.json: + - nodes/uncorr_AIMD/ASEMD_8/steps_before_stopping.json: cache: false - uncorr_AIMD_ASEMD_19: - cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_19 + outs: + - nodes/uncorr_AIMD/ASEMD_8/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_8/model + - nodes/uncorr_AIMD/ASEMD_8/trajectory.h5 + params: + - uncorr_AIMD_ASEMD_8 + - uncorr_AIMD_ASEMD_8+thermostat + uncorr_AIMD_ASEMD_9: + cmd: zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_9 deps: - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k @@ -7590,15 +7451,173 @@ stages: - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + metrics: + - nodes/uncorr_AIMD/ASEMD_9/node-meta.json: + cache: false + - nodes/uncorr_AIMD/ASEMD_9/steps_before_stopping.json: + cache: false + outs: + - nodes/uncorr_AIMD/ASEMD_9/metrics_dict.csv + - nodes/uncorr_AIMD/ASEMD_9/model + - nodes/uncorr_AIMD/ASEMD_9/trajectory.h5 params: - - uncorr_AIMD_ASEMD_19 - - uncorr_AIMD_ASEMD_19+thermostat + - uncorr_AIMD_ASEMD_9 + - uncorr_AIMD_ASEMD_9+thermostat + uncorr_AIMD_CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name uncorr_AIMD_CP2KSinglePoint + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + metrics: + - nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json: + cache: false outs: - - nodes/uncorr_AIMD/ASEMD_19/metrics_dict.csv - - nodes/uncorr_AIMD/ASEMD_19/model - - nodes/uncorr_AIMD/ASEMD_19/trajectory.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/atoms.h5 + - nodes/uncorr_AIMD/CP2KSinglePoint/cp2k + params: + - uncorr_AIMD_CP2KSinglePoint + - config/cp2k_no_c9.yaml: null + uncorr_AIMD_ConfigurationSelection: + cmd: zntrack run ipsuite.nodes.UniformTemporalSelection --name uncorr_AIMD_ConfigurationSelection + deps: + - nodes/depl/ApaxJaxMD/initial_structure.extxyz + - nodes/depl/ApaxJaxMD/md + - nodes/depl/ApaxJaxMD/node-meta.json metrics: - - nodes/uncorr_AIMD/ASEMD_19/node-meta.json: + - nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json: cache: false - - nodes/uncorr_AIMD/ASEMD_19/steps_before_stopping.json: + outs: + - nodes/uncorr_AIMD/ConfigurationSelection/selected_configurations.json + - nodes/uncorr_AIMD/ConfigurationSelection/selection.png + params: + - uncorr_AIMD_ConfigurationSelection + wo_d3_CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name wo_d3_CP2KSinglePoint + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - nodes/ML0/ConfigurationSelection/node-meta.json + - nodes/ML0/ConfigurationSelection/selected_configurations.json + - nodes/ML0/ConfigurationSelection/selection.png + - nodes/ML1/CP2KSinglePoint/atoms.h5 + - nodes/ML1/CP2KSinglePoint/cp2k + - nodes/ML1/CP2KSinglePoint/node-meta.json + - nodes/ML10/CP2KSinglePoint/atoms.h5 + - nodes/ML10/CP2KSinglePoint/cp2k + - nodes/ML10/CP2KSinglePoint/node-meta.json + - nodes/ML11_MultiPack/CP2KSinglePoint/atoms.h5 + - nodes/ML11_MultiPack/CP2KSinglePoint/cp2k + - nodes/ML11_MultiPack/CP2KSinglePoint/node-meta.json + - nodes/ML12/CP2KSinglePoint/atoms.h5 + - nodes/ML12/CP2KSinglePoint/cp2k + - nodes/ML12/CP2KSinglePoint/node-meta.json + - nodes/ML13/CP2KSinglePoint/atoms.h5 + - nodes/ML13/CP2KSinglePoint/cp2k + - nodes/ML13/CP2KSinglePoint/node-meta.json + - nodes/ML14/CP2KSinglePoint/atoms.h5 + - nodes/ML14/CP2KSinglePoint/cp2k + - nodes/ML14/CP2KSinglePoint/node-meta.json + - nodes/ML15/CP2KSinglePoint/atoms.h5 + - nodes/ML15/CP2KSinglePoint/cp2k + - nodes/ML15/CP2KSinglePoint/node-meta.json + - nodes/ML2/CP2KSinglePoint/atoms.h5 + - nodes/ML2/CP2KSinglePoint/cp2k + - nodes/ML2/CP2KSinglePoint/node-meta.json + - nodes/ML3/CP2KSinglePoint/atoms.h5 + - nodes/ML3/CP2KSinglePoint/cp2k + - nodes/ML3/CP2KSinglePoint/node-meta.json + - nodes/ML4/CP2KSinglePoint/atoms.h5 + - nodes/ML4/CP2KSinglePoint/cp2k + - nodes/ML4/CP2KSinglePoint/node-meta.json + - nodes/ML5/CP2KSinglePoint/atoms.h5 + - nodes/ML5/CP2KSinglePoint/cp2k + - nodes/ML5/CP2KSinglePoint/node-meta.json + - nodes/ML6/CP2KSinglePoint/atoms.h5 + - nodes/ML6/CP2KSinglePoint/cp2k + - nodes/ML6/CP2KSinglePoint/node-meta.json + - nodes/ML7/CP2KSinglePoint/atoms.h5 + - nodes/ML7/CP2KSinglePoint/cp2k + - nodes/ML7/CP2KSinglePoint/node-meta.json + - nodes/ML8/CP2KSinglePoint/atoms.h5 + - nodes/ML8/CP2KSinglePoint/cp2k + - nodes/ML8/CP2KSinglePoint/node-meta.json + - nodes/ML9/CP2KSinglePoint/atoms.h5 + - nodes/ML9/CP2KSinglePoint/cp2k + - nodes/ML9/CP2KSinglePoint/node-meta.json + - nodes/VS/CP2KSinglePoint/atoms.h5 + - nodes/VS/CP2KSinglePoint/cp2k + - nodes/VS/CP2KSinglePoint/node-meta.json + - nodes/classical/ConfigurationSelection_2/node-meta.json + - nodes/classical/ConfigurationSelection_2/selected_configurations.json + - nodes/classical/ConfigurationSelection_2/selection.png + metrics: + - nodes/wo_d3/CP2KSinglePoint/node-meta.json: cache: false + outs: + - nodes/wo_d3/CP2KSinglePoint/atoms.h5 + - nodes/wo_d3/CP2KSinglePoint/cp2k + params: + - config/cp2k_wo_d3.yaml: null + wo_d3_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name wo_d3_CP2KSinglePoint_1 + deps: + - GTH_BASIS_SETS + - GTH_POTENTIALS + - nodes/classical/ConfigurationSelection_1/node-meta.json + - nodes/classical/ConfigurationSelection_1/selected_configurations.json + - nodes/classical/ConfigurationSelection_1/selection.png + metrics: + - nodes/wo_d3/CP2KSinglePoint_1/node-meta.json: + cache: false + outs: + - nodes/wo_d3/CP2KSinglePoint_1/atoms.h5 + - nodes/wo_d3/CP2KSinglePoint_1/cp2k + params: + - config/cp2k_wo_d3.yaml: null + wo_d3_MLModel: + cmd: zntrack run ipsuite.nodes.Apax --name wo_d3_MLModel + deps: + - nodes/classical/ConfigurationSelection_1/node-meta.json + - nodes/classical/ConfigurationSelection_1/selected_configurations.json + - nodes/classical/ConfigurationSelection_1/selection.png + - nodes/wo_d3/CP2KSinglePoint/atoms.h5 + - nodes/wo_d3/CP2KSinglePoint/cp2k + - nodes/wo_d3/CP2KSinglePoint/node-meta.json + metrics: + - nodes/wo_d3/MLModel/metrics.json: + cache: false + - nodes/wo_d3/MLModel/node-meta.json: + cache: false + outs: + - nodes/wo_d3/MLModel/apax_model + - nodes/wo_d3/MLModel/log.csv + - nodes/wo_d3/MLModel/train_atoms.extxyz + - nodes/wo_d3/MLModel/val_atoms.extxyz + params: + - wo_d3_MLModel + - config/final.yaml: null + wo_d3_model_MLModel: + cmd: zntrack run ipsuite.nodes.Apax --name wo_d3_model_MLModel + deps: + - nodes/wo_d3/CP2KSinglePoint/atoms.h5 + - nodes/wo_d3/CP2KSinglePoint/cp2k + - nodes/wo_d3/CP2KSinglePoint/node-meta.json + - nodes/wo_d3/CP2KSinglePoint_1/atoms.h5 + - nodes/wo_d3/CP2KSinglePoint_1/cp2k + - nodes/wo_d3/CP2KSinglePoint_1/node-meta.json + metrics: + - nodes/wo_d3_model/MLModel/metrics.json: + cache: false + - nodes/wo_d3_model/MLModel/node-meta.json: + cache: false + outs: + - nodes/wo_d3_model/MLModel/apax_model + - nodes/wo_d3_model/MLModel/log.csv + - nodes/wo_d3_model/MLModel/train_atoms.extxyz + - nodes/wo_d3_model/MLModel/val_atoms.extxyz + params: + - wo_d3_model_MLModel + - config/final.yaml: null diff --git a/nodes/uncorr_AIMD/ASEMD/node-meta.json b/nodes/uncorr_AIMD/ASEMD/node-meta.json new file mode 100644 index 0000000..f28817d --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD/node-meta.json @@ -0,0 +1 @@ +{"uuid": "eabe1668-a964-44e9-a7a1-f817cb848a16"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_1/node-meta.json b/nodes/uncorr_AIMD/ASEMD_1/node-meta.json new file mode 100644 index 0000000..f03a11d --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e8bef82a-8f85-468f-9cad-37edb5d8faf5"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_1/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD_1/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_1/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_10/node-meta.json b/nodes/uncorr_AIMD/ASEMD_10/node-meta.json new file mode 100644 index 0000000..d6e7717 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_10/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f346bc2d-565b-4148-acb5-7eb832ea9982"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_10/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD_10/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_10/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_11/node-meta.json b/nodes/uncorr_AIMD/ASEMD_11/node-meta.json new file mode 100644 index 0000000..af63d27 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_11/node-meta.json @@ -0,0 +1 @@ +{"uuid": "3d2329a4-bb69-4f83-b38e-b953a8cbc69b"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_11/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD_11/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_11/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_13/node-meta.json b/nodes/uncorr_AIMD/ASEMD_13/node-meta.json new file mode 100644 index 0000000..a6d8118 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_13/node-meta.json @@ -0,0 +1 @@ +{"uuid": "c5572b50-76eb-4fdc-8930-3b63270ed80c"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_13/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD_13/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_13/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_14/node-meta.json b/nodes/uncorr_AIMD/ASEMD_14/node-meta.json new file mode 100644 index 0000000..5307899 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_14/node-meta.json @@ -0,0 +1 @@ +{"uuid": "fbcddda0-d345-493b-8671-c8bb85f2eacf"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_14/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD_14/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_14/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_15/node-meta.json b/nodes/uncorr_AIMD/ASEMD_15/node-meta.json new file mode 100644 index 0000000..71b7910 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_15/node-meta.json @@ -0,0 +1 @@ +{"uuid": "45e1812f-846a-4e5d-84ee-bd9a4669f755"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_15/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD_15/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_15/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_16/node-meta.json b/nodes/uncorr_AIMD/ASEMD_16/node-meta.json new file mode 100644 index 0000000..a4eb1ba --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_16/node-meta.json @@ -0,0 +1 @@ +{"uuid": "a50208f9-f564-4aff-b39d-de3806b42c6f"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_16/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD_16/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_16/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_17/node-meta.json b/nodes/uncorr_AIMD/ASEMD_17/node-meta.json new file mode 100644 index 0000000..0d93442 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_17/node-meta.json @@ -0,0 +1 @@ +{"uuid": "4ead29d9-30d8-404b-a870-3646b435cf25"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_17/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD_17/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_17/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_18/node-meta.json b/nodes/uncorr_AIMD/ASEMD_18/node-meta.json new file mode 100644 index 0000000..b9639a6 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_18/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d4dcf77e-a31b-4b43-b357-46b7da35bdd2"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_18/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD_18/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_18/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_19/node-meta.json b/nodes/uncorr_AIMD/ASEMD_19/node-meta.json new file mode 100644 index 0000000..98eb336 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_19/node-meta.json @@ -0,0 +1 @@ +{"uuid": "3a25c88e-98fd-48c4-9d55-35527b876376"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_19/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD_19/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_19/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_2/node-meta.json b/nodes/uncorr_AIMD/ASEMD_2/node-meta.json new file mode 100644 index 0000000..908691e --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_2/node-meta.json @@ -0,0 +1 @@ +{"uuid": "5565fff3-36bc-407e-86a5-1eefc27bc3a1"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_2/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD_2/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_2/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_3/node-meta.json b/nodes/uncorr_AIMD/ASEMD_3/node-meta.json new file mode 100644 index 0000000..116492c --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_3/node-meta.json @@ -0,0 +1 @@ +{"uuid": "5cce3597-4a4b-4b42-ba3e-dc5127d11c4f"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_3/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD_3/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_3/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_4/node-meta.json b/nodes/uncorr_AIMD/ASEMD_4/node-meta.json new file mode 100644 index 0000000..f88c3c3 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_4/node-meta.json @@ -0,0 +1 @@ +{"uuid": "d72fe890-a9db-4b62-a80b-25993555c374"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_4/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD_4/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_4/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_5/node-meta.json b/nodes/uncorr_AIMD/ASEMD_5/node-meta.json new file mode 100644 index 0000000..c17ce99 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_5/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e8260712-0044-4b3f-b314-cb7f1a2a6c7a"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_5/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD_5/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_5/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_6/node-meta.json b/nodes/uncorr_AIMD/ASEMD_6/node-meta.json new file mode 100644 index 0000000..947b960 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_6/node-meta.json @@ -0,0 +1 @@ +{"uuid": "746484da-7abd-49dc-b6a0-0695a6e441a2"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_6/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD_6/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_6/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_7/node-meta.json b/nodes/uncorr_AIMD/ASEMD_7/node-meta.json new file mode 100644 index 0000000..38bfc47 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_7/node-meta.json @@ -0,0 +1 @@ +{"uuid": "83f024c1-d171-4eab-b0d8-a2f013fa9cf9"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_7/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD_7/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_7/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_8/node-meta.json b/nodes/uncorr_AIMD/ASEMD_8/node-meta.json new file mode 100644 index 0000000..c7ab0a3 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_8/node-meta.json @@ -0,0 +1 @@ +{"uuid": "94e0fe33-d127-455c-aae5-ed7740c15ec0"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_8/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD_8/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_8/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_9/node-meta.json b/nodes/uncorr_AIMD/ASEMD_9/node-meta.json new file mode 100644 index 0000000..4aab948 --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_9/node-meta.json @@ -0,0 +1 @@ +{"uuid": "604677f0-18ed-4c93-b851-14c9fd7b7678"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ASEMD_9/steps_before_stopping.json b/nodes/uncorr_AIMD/ASEMD_9/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/uncorr_AIMD/ASEMD_9/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json b/nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json new file mode 100644 index 0000000..537711e --- /dev/null +++ b/nodes/uncorr_AIMD/CP2KSinglePoint/node-meta.json @@ -0,0 +1 @@ +{"uuid": "5fb5123b-b2e9-4a90-a2dd-cf1abcabf649"} \ No newline at end of file diff --git a/nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json b/nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json new file mode 100644 index 0000000..e23c1de --- /dev/null +++ b/nodes/uncorr_AIMD/ConfigurationSelection/node-meta.json @@ -0,0 +1 @@ +{"uuid": "f9cdb94f-c047-47df-b295-6b2f0ab15746"} \ No newline at end of file diff --git a/submit_cpu.sh b/submit_cpu.sh index 57aa00b..349ca26 100644 --- a/submit_cpu.sh +++ b/submit_cpu.sh @@ -2,8 +2,9 @@ #SBATCH --partition=cpu-multi #SBATCH --ntasks=32 #SBATCH --cpus-per-task=8 -#SBATCH --time=16:00:00 +#SBATCH --time=10:00:00 #SBATCH --mem=32gb +#SBATCH --job-name=ASEMD_19 source ~/.bashrc @@ -14,4 +15,6 @@ module load compiler/gnu module load mpi/openmpi conda activate ips_jax -dvc repro +zntrack run ipsuite.nodes.ASEMD --name uncorr_AIMD_ASEMD_19 + +# uncorr_AIMD_ASEMD_12 failed \ No newline at end of file