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zntrack.json
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{
"SmilesToAtoms": {
"image": {
"_type": "pathlib.Path",
"value": "$nwd$/molecule.png"
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/SmilesToAtoms"
}
},
"Packmol": {
"data": [
{
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "SmilesToAtoms",
"name": "SmilesToAtoms",
"remote": null,
"rev": null
}
},
"attribute": "atoms",
"item": null
}
}
],
"structures": {
"_type": "pathlib.Path",
"value": "$nwd$/packmol"
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/Packmol"
}
},
"CP2KSinglePoint": {
"cp2k_directory": {
"_type": "pathlib.Path",
"value": "$nwd$/cp2k"
},
"cp2k_files": [
"BASIS_MOLOPT",
"GTH_POTENTIALS",
"dftd3.dat"
],
"cp2k_params": "cp2k.yaml",
"cp2k_shell": "cp2k_shell.ssmp",
"data": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "Packmol",
"name": "Packmol",
"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/CP2KSinglePoint"
}
},
"ASEGeoOpt": {
"checker_list": null,
"data": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "Packmol",
"name": "Packmol",
"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": "CP2KSinglePoint",
"remote": null,
"rev": null
}
},
"attribute": null,
"item": null
}
},
"model_outs": {
"_type": "pathlib.Path",
"value": "$nwd$/model_outs"
},
"traj_file": {
"_type": "pathlib.Path",
"value": "$nwd$/trajectory.h5"
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/ASEGeoOpt"
}
},
"ConfigurationSelection": {
"data": {
"ASEGeoOpt": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "ASEGeoOpt",
"name": "ASEGeoOpt",
"remote": null,
"rev": null
}
},
"attribute": "atoms",
"item": null
}
}
},
"data_file": null,
"exclude": null,
"exclude_configurations": null,
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/ConfigurationSelection"
}
},
"AL_0_MLModel": {
"config": "config/apax_1.yaml",
"data": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "RandomSelection",
"name": "ConfigurationSelection",
"remote": null,
"rev": null
}
},
"attribute": "excluded_atoms",
"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": "ConfigurationSelection",
"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/AL_0/MLModel"
}
},
"AL_0_MLModel_1": {
"config": "config/apax_2.yaml",
"data": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "RandomSelection",
"name": "ConfigurationSelection",
"remote": null,
"rev": null
}
},
"attribute": "excluded_atoms",
"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": "ConfigurationSelection",
"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/AL_0/MLModel_1"
}
},
"AL_0_EnsembleModel": {
"models": [
{
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "Apax",
"name": "AL_0_MLModel",
"remote": null,
"rev": null
}
},
"attribute": null,
"item": null
}
},
{
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "Apax",
"name": "AL_0_MLModel_1",
"remote": null,
"rev": null
}
},
"attribute": null,
"item": null
}
}
],
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/AL_0/EnsembleModel"
}
},
"AL_0_ASEMD+checker_list+0": {
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/AL_0_ASEMD+checker_list+0"
}
},
"AL_0_ASEMD": {
"checker_list": [
{
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "ThresholdCheck",
"name": "AL_0_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": "ASEGeoOpt",
"name": "ASEGeoOpt",
"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": "EnsembleModel",
"name": "AL_0_EnsembleModel",
"remote": null,
"rev": null
}
},
"attribute": null,
"item": null
}
},
"model_outs": {
"_type": "pathlib.Path",
"value": "$nwd$/model"
},
"modifier": null,
"thermostat": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "LangevinThermostat",
"name": "AL_0_ASEMD+thermostat",
"remote": null,
"rev": null
}
},
"traj_file": {
"_type": "pathlib.Path",
"value": "$nwd$/trajectory.h5"
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/AL_0/ASEMD"
}
},
"AL_0_ASEMD+thermostat": {
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/AL_0_ASEMD+thermostat"
}
},
"AL_0_ConfigurationSelection": {
"data": {
"AL_0_ASEMD": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "ASEMD",
"name": "AL_0_ASEMD",
"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/AL_0/ConfigurationSelection"
}
},
"AL_0_ConfigurationSelection_1": {
"data": {
"AL_0_ASEMD": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "ASEMD",
"name": "AL_0_ASEMD",
"remote": null,
"rev": null
}
},
"attribute": "atoms",
"item": null
}
}
},
"data_file": null,
"exclude": null,
"exclude_configurations": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "ThresholdSelection",
"name": "AL_0_ConfigurationSelection",
"remote": null,
"rev": null
}
},
"attribute": "selected_configurations",
"item": null
}
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/AL_0/ConfigurationSelection_1"
}
},
"AL_0_CP2KSinglePoint": {
"cp2k_directory": {
"_type": "pathlib.Path",
"value": "$nwd$/cp2k"
},
"cp2k_files": [
"BASIS_MOLOPT",
"GTH_POTENTIALS",
"dftd3.dat"
],
"cp2k_params": "cp2k.yaml",
"cp2k_shell": "cp2k_shell.ssmp",
"data": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "ThresholdSelection",
"name": "AL_0_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": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "CP2KSinglePoint",
"name": "CP2KSinglePoint",
"remote": null,
"rev": null
}
},
"attribute": null,
"item": null
}
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/AL_0/CP2KSinglePoint"
}
},
"AL_0_CP2KSinglePoint_1": {
"cp2k_directory": {
"_type": "pathlib.Path",
"value": "$nwd$/cp2k"
},
"cp2k_files": [
"BASIS_MOLOPT",
"GTH_POTENTIALS",
"dftd3.dat"
],
"cp2k_params": "cp2k.yaml",
"cp2k_shell": "cp2k_shell.ssmp",
"data": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "RandomSelection",
"name": "AL_0_ConfigurationSelection_1",
"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": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "CP2KSinglePoint",
"name": "CP2KSinglePoint",
"remote": null,
"rev": null
}
},
"attribute": null,
"item": null
}
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/AL_0/CP2KSinglePoint_1"
}
},
"AL_0_ForcesUncertaintyHistogram": {
"data": {
"_type": "znflow.Connection",
"value": {
"instance": {
"_type": "zntrack.Node",
"value": {
"module": "ipsuite.nodes",
"cls": "ASEMD",
"name": "AL_0_ASEMD",
"remote": null,
"rev": null
}
},
"attribute": "atoms",
"item": null
}
},
"plots_dir": {
"_type": "pathlib.Path",
"value": "$nwd$/plots"
},
"nwd": {
"_type": "pathlib.Path",
"value": "nodes/AL_0/ForcesUncertaintyHistogram"
}
},
"AL_0_EnergyUncertaintyHistogram": {
"data": {
"_type": "znflow.Connection",
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