custom_data.yaml

_target_: schnetpack_gschnet.data.GenerativeAtomsDataModule

data_workdir: ${globals.data_workdir}  # is specified in yaml-file of the experiment
placement_cutoff: ${globals.placement_cutoff}
use_covalent_radii: ${globals.use_covalent_radii}
covalent_radius_factor: ${globals.covalent_radius_factor}
num_workers: 8

datapath: ???    # path to the custom data base
batch_size: ???  # number of molecules per batch for training
num_train: ???   # number of molecules used for training
num_val: ???     # number of molecules used for validation (rest is put into test split)

transforms:
  - _target_: schnetpack.transform.SubtractCenterOfMass
  - _target_: schnetpack_gschnet.transform.ConditionalGSchNetNeighborList
    model_cutoff: ${globals.model_cutoff}
    prediction_cutoff: ${globals.prediction_cutoff}
    placement_cutoff: ${globals.placement_cutoff}
    use_covalent_radii: ${globals.use_covalent_radii}
    covalent_radius_factor: ${globals.covalent_radius_factor}
  - _target_: schnetpack_gschnet.transform.BuildAtomsTrajectory
    centered: True
    origin_type: ${globals.origin_type}
    focus_type: ${globals.focus_type}
    stop_type: ${globals.stop_type}
    draw_random_samples: ${globals.draw_random_samples}
  - _target_: schnetpack.transform.CastTo32