dvc.yaml

plots:
- nodes/ASEMD_1/metrics_dict.csv: {}
stages:
  ASEGeoOpt:
    cmd: zntrack run ipsuite.calculators.ase_geoopt.ASEGeoOpt --name ASEGeoOpt
    deps:
    - nodes/CP2KSinglePoint/atoms.h5
    - nodes/CP2KSinglePoint/cp2k
    - nodes/Packmol/atoms.h5
    - nodes/Packmol/packmol
    outs:
    - nodes/ASEGeoOpt/model_outs
    - nodes/ASEGeoOpt/optim.traj
    params:
    - ASEGeoOpt
  ASEMD:
    cmd: zntrack run ipsuite.calculators.ase_md.ASEMD --name ASEMD
    deps:
    - nodes/ASEGeoOpt/model_outs
    - nodes/ASEGeoOpt/optim.traj
    - nodes/ASEMD_thermostat/hash
    - nodes/CP2KSinglePoint/atoms.h5
    - nodes/CP2KSinglePoint/cp2k
    metrics:
    - nodes/ASEMD/steps_before_stopping.json:
        cache: false
    outs:
    - nodes/ASEMD/metrics_dict.csv
    - nodes/ASEMD/model
    - nodes/ASEMD/trajectory.h5
    - nodes/ASEMD/velocity_cache.json
    params:
    - ASEMD
  ASEMD_1:
    cmd: zntrack run ipsuite.calculators.ase_md.ASEMD --name ASEMD_1
    deps:
    - nodes/ASEGeoOpt/model_outs
    - nodes/ASEGeoOpt/optim.traj
    - nodes/ASEMD_1_thermostat/hash
    - nodes/MLModel/gap.input
    - nodes/MLModel/model
    - nodes/MLModel/train_atoms.extxyz
    metrics:
    - nodes/ASEMD_1/steps_before_stopping.json:
        cache: false
    outs:
    - nodes/ASEMD_1/metrics_dict.csv
    - nodes/ASEMD_1/model
    - nodes/ASEMD_1/trajectory.h5
    - nodes/ASEMD_1/velocity_cache.json
    params:
    - ASEMD_1
  ASEMD_1_thermostat:
    cmd: zntrack run ipsuite.calculators.ase_md.LangevinThermostat --name ASEMD_1_thermostat
      --hash-only
    outs:
    - nodes/ASEMD_1_thermostat/hash
    params:
    - ASEMD_1_thermostat
    - zntrack.json:
      - ASEMD_1.thermostat
  ASEMD_thermostat:
    cmd: zntrack run ipsuite.calculators.ase_md.LangevinThermostat --name ASEMD_thermostat
      --hash-only
    outs:
    - nodes/ASEMD_thermostat/hash
    params:
    - ASEMD_thermostat
    - zntrack.json:
      - ASEMD.thermostat
  CP2KSinglePoint:
    cmd: zntrack run ipsuite.calculators.cp2k.CP2KSinglePoint --name CP2KSinglePoint
    deps:
    - GTH_BASIS_SETS
    - GTH_POTENTIALS
    - dftd3.dat
    - nodes/Packmol/atoms.h5
    - nodes/Packmol/packmol
    outs:
    - nodes/CP2KSinglePoint/atoms.h5
    - nodes/CP2KSinglePoint/cp2k
    params:
    - cp2k.yaml:
  ConfigurationSelection:
    cmd: zntrack run ipsuite.configuration_selection.random.RandomSelection --name
      ConfigurationSelection
    deps:
    - nodes/ASEMD/metrics_dict.csv
    - nodes/ASEMD/model
    - nodes/ASEMD/steps_before_stopping.json
    - nodes/ASEMD/trajectory.h5
    - nodes/ASEMD/velocity_cache.json
    outs:
    - nodes/ConfigurationSelection/_hash.json
    - nodes/ConfigurationSelection/selected_configurations.json
    params:
    - ConfigurationSelection
  ConfigurationSelection_1:
    cmd: zntrack run ipsuite.configuration_selection.random.RandomSelection --name
      ConfigurationSelection_1
    deps:
    - nodes/ASEMD/metrics_dict.csv
    - nodes/ASEMD/model
    - nodes/ASEMD/steps_before_stopping.json
    - nodes/ASEMD/trajectory.h5
    - nodes/ASEMD/velocity_cache.json
    - nodes/ConfigurationSelection/_hash.json
    - nodes/ConfigurationSelection/selected_configurations.json
    outs:
    - nodes/ConfigurationSelection_1/_hash.json
    - nodes/ConfigurationSelection_1/selected_configurations.json
    params:
    - ConfigurationSelection_1
  MLModel:
    cmd: zntrack run ipsuite.models.gap.GAP --name MLModel
    deps:
    - nodes/ConfigurationSelection_1/_hash.json
    - nodes/ConfigurationSelection_1/selected_configurations.json
    outs:
    - nodes/MLModel/gap.input
    - nodes/MLModel/model
    - nodes/MLModel/train_atoms.extxyz
    params:
    - MLModel
  Packmol:
    cmd: zntrack run ipsuite.configuration_generation.packmol.Packmol --name Packmol
    deps:
    - nodes/SmilesToAtoms/atoms.h5
    - nodes/SmilesToAtoms/molecule.png
    outs:
    - nodes/Packmol/atoms.h5
    - nodes/Packmol/packmol
    params:
    - Packmol
  Prediction:
    cmd: zntrack run ipsuite.analysis.model.predict.Prediction --name Prediction
    deps:
    - nodes/ConfigurationSelection/_hash.json
    - nodes/ConfigurationSelection/selected_configurations.json
    - nodes/MLModel/gap.input
    - nodes/MLModel/model
    - nodes/MLModel/train_atoms.extxyz
    outs:
    - nodes/Prediction/atoms.h5
  PredictionMetrics:
    cmd: zntrack run ipsuite.analysis.model.predict.PredictionMetrics --name PredictionMetrics
    deps:
    - nodes/Prediction/atoms.h5
    metrics:
    - nodes/PredictionMetrics/energy.json:
        cache: false
    - nodes/PredictionMetrics/forces.json:
        cache: false
    - nodes/PredictionMetrics/stress.json:
        cache: false
    outs:
    - nodes/PredictionMetrics/energy_df.csv
    - nodes/PredictionMetrics/forces_df.csv
    - nodes/PredictionMetrics/plots
    - nodes/PredictionMetrics/stress_df.csv
  SmilesToAtoms:
    cmd: zntrack run ipsuite.configuration_generation.smiles_to_atoms.SmilesToAtoms
      --name SmilesToAtoms
    outs:
    - nodes/SmilesToAtoms/atoms.h5
    - nodes/SmilesToAtoms/molecule.png
    params:
    - SmilesToAtoms