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zntrack.json
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{
"classical_AddData": {
"file": "data/nvt_eq.xyz",
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/classical/AddData"
}
},
"classical_CP2KSinglePoint": {
"cp2k_directory": {
"_type": "pathlib.Path",
"value": "$nwd$/cp2k"
},
"cp2k_files": [
"GTH_BASIS_SETS",
"GTH_POTENTIALS",
"dftd3.dat"
],
"cp2k_params": "config/cp2k.yaml",
"cp2k_shell": null,
"data": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "AddData",
"name": "classical_AddData",
"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/classical/CP2KSinglePoint"
}
},
"classical_FilterOutlier": {
"data": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "CP2KSinglePoint",
"name": "classical_CP2KSinglePoint",
"remote": null,
"rev": null
}
},
"attribute": "atoms",
"item": null
}
},
"data_file": null,
"histogram": {
"_type": "pathlib.Path",
"value": "$nwd$/histogram.png"
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/classical/FilterOutlier"
}
},
"classical_ConfigurationSelection": {
"data": {
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"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "FilterOutlier",
"name": "classical_FilterOutlier",
"remote": null,
"rev": null
}
},
"attribute": "atoms",
"item": null
}
}
},
"data_file": null,
"exclude": null,
"exclude_configurations": null,
"img_selection": {
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"value": "$nwd$/selection.png"
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/classical/ConfigurationSelection"
}
},
"classical_ConfigurationSelection_1": {
"data": {
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"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "RandomSelection",
"name": "classical_ConfigurationSelection",
"remote": null,
"rev": null
}
},
"attribute": "excluded_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/classical/ConfigurationSelection_1"
}
},
"classical_ConfigurationSelection_2": {
"data": {
"classical_ConfigurationSelection_1": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "RandomSelection",
"name": "classical_ConfigurationSelection_1",
"remote": null,
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}
},
"attribute": "excluded_atoms",
"item": null
}
}
},
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"img_selection": {
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"value": "$nwd$/selection.png"
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/classical/ConfigurationSelection_2"
}
},
"classical_MLModel": {
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"data": {
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"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "RandomSelection",
"name": "classical_ConfigurationSelection_2",
"remote": null,
"rev": null
}
},
"attribute": "atoms",
"item": null
}
},
"metrics_epoch": {
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"value": "$nwd$/log.csv"
},
"model": null,
"model_directory": {
"_type": "pathlib.Path",
"value": "$nwd$/apax_model"
},
"train_data_file": {
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"value": "$nwd$/train_atoms.extxyz"
},
"train_log_file": {
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"value": "$nwd$/train.log"
},
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"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "RandomSelection",
"name": "classical_ConfigurationSelection_1",
"remote": null,
"rev": null
}
},
"attribute": "atoms",
"item": null
}
},
"validation_data_file": {
"_type": "pathlib.Path",
"value": "$nwd$/val_atoms.extxyz"
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/classical/MLModel"
}
},
"classical_Prediction": {
"data": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "RandomSelection",
"name": "classical_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": "Apax",
"name": "classical_MLModel",
"remote": null,
"rev": null
}
},
"attribute": null,
"item": null
}
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/classical/Prediction"
}
},
"classical_PredictionMetrics": {
"data": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "Prediction",
"name": "classical_Prediction",
"remote": null,
"rev": null
}
},
"attribute": null,
"item": null
}
},
"energy_df_file": {
"_type": "pathlib.Path",
"value": "$nwd$/energy_df.csv"
},
"forces_df_file": {
"_type": "pathlib.Path",
"value": "$nwd$/forces_df.csv"
},
"plots_dir": {
"_type": "pathlib.Path",
"value": "$nwd$/plots"
},
"stress_deviatoric_df_file": {
"_type": "pathlib.Path",
"value": "$nwd$/stress_deviatoric_df.csv"
},
"stress_df_file": {
"_type": "pathlib.Path",
"value": "$nwd$/stress_df.csv"
},
"stress_hydrostatic_df_file": {
"_type": "pathlib.Path",
"value": "$nwd$/stress_hydrostatic_df.csv"
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/classical/PredictionMetrics"
}
},
"classical_EnergyHistogram": {
"data": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "RandomSelection",
"name": "classical_ConfigurationSelection_2",
"remote": null,
"rev": null
}
},
"attribute": "atoms",
"item": null
}
},
"plots_dir": {
"_type": "pathlib.Path",
"value": "$nwd$/plots"
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/classical/EnergyHistogram"
}
},
"classical_ForcesHistogram": {
"data": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "RandomSelection",
"name": "classical_ConfigurationSelection_2",
"remote": null,
"rev": null
}
},
"attribute": "atoms",
"item": null
}
},
"plots_dir": {
"_type": "pathlib.Path",
"value": "$nwd$/plots"
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/classical/ForcesHistogram"
}
},
"classical_ASEMD+checker_list+0": {
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/classical_ASEMD+checker_list+0"
}
},
"classical_ASEMD": {
"checker_list": [
{
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "ThresholdCheck",
"name": "classical_ASEMD+checker_list+0",
"remote": null,
"rev": null
}
}
],
"constraint_list": null,
"data": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "AddData",
"name": "classical_AddData",
"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": "Apax",
"name": "classical_MLModel",
"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": "classical_ASEMD+thermostat",
"remote": null,
"rev": null
}
},
"traj_file": {
"_type": "pathlib.Path",
"value": "$nwd$/trajectory.h5"
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/classical/ASEMD"
}
},
"classical_ASEMD+thermostat": {
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/classical_ASEMD+thermostat"
}
},
"ML0_ConfigurationSelection": {
"data": {
"classical_ConfigurationSelection_2": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "RandomSelection",
"name": "classical_ConfigurationSelection_2",
"remote": null,
"rev": null
}
},
"attribute": "excluded_atoms",
"item": null
}
}
},
"data_file": null,
"exclude": null,
"exclude_configurations": null,
"img_selection": {
"_type": "pathlib.Path",
"value": "$nwd$/selection.png"
},
"models": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "Apax",
"name": "classical_MLModel",
"remote": null,
"rev": null
}
},
"attribute": null,
"item": null
}
},
"processing_batch_size": 4,
"train_data": {
"classical_ConfigurationSelection_2": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "RandomSelection",
"name": "classical_ConfigurationSelection_2",
"remote": null,
"rev": null
}
},
"attribute": "atoms",
"item": null
}
}
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/ML0/ConfigurationSelection"
}
},
"ML0_MLModel": {
"config": "config/initial_model.yaml",
"data": {
"_type": "znflow.CombinedConnections",
"value": {
"connections": [
{
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "RandomSelection",
"name": "classical_ConfigurationSelection_2",
"remote": null,
"rev": null
}
},
"attribute": "atoms",
"item": null
},
{
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "BatchKernelSelection",
"name": "ML0_ConfigurationSelection",
"remote": null,
"rev": null
}
},
"attribute": "atoms",
"item": null
}
],
"item": null
}
},
"metrics_epoch": {
"_type": "pathlib.Path",
"value": "$nwd$/log.csv"
},
"model": null,
"model_directory": {
"_type": "pathlib.Path",
"value": "$nwd$/apax_model"
},
"train_data_file": {
"_type": "pathlib.Path",
"value": "$nwd$/train_atoms.extxyz"
},
"train_log_file": {
"_type": "pathlib.Path",
"value": "$nwd$/train.log"
},
"validation_data": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "RandomSelection",
"name": "classical_ConfigurationSelection_1",
"remote": null,
"rev": null
}
},
"attribute": "atoms",
"item": null
}
},
"validation_data_file": {
"_type": "pathlib.Path",
"value": "$nwd$/val_atoms.extxyz"
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/ML0/MLModel"
}
},
"ML0_Prediction": {
"data": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "RandomSelection",
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}
},
"attribute": "atoms",
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}
},
"data_file": null,
"model": {
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"value": {
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}
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