gschnet_template.yaml

# @package _global_

defaults:
  - override /globals: gschnet_globals
  - override /data: custom_data
  - override /run: gschnet_run
  - override /task: gschnet_task
  - override /trainer: gschnet_trainer
  - override /callbacks: gschnet_callbacks
  - override /model: gschnet
  - override /model/conditioning: null
  - _self_

globals:
  name: ???                # name of the experiment (parent directory of globals.id)
  id: ???                  # name of the directory where results of the run are stored
  model_cutoff: ???        # cutoff applied in SchNet during feature extraction
  prediction_cutoff: ???   # cutoff to select which atoms are used for prediction
  placement_cutoff: ???    # cutoff used in the slicing of training molecules
  atom_types: ???          # list of atom types that appear in the data set
  use_covalent_radii: True
  covalent_radius_factor: 1.1
  draw_random_samples: 10
  data_workdir: null
  cache_workdir: null

data:
  datapath: ???    # path to the custom data base
  num_train: ???   # number of molecules used for training
  num_val: ???     # number of molecules used for validation (rest -> test)
  batch_size: 10