args.yaml

# all value here are defaults parameters
# except for `scf_machine` which shows grouping and ingroup parallelization
n_iter: 5
systems_train: null # use share_folder/systems_train.raw (check exist)
systems_test: null # use share_folder/systems_test.raw
workdir: "."
share_folder: "share" # folder that contains all other settings
# scf parameters
scf_input: true # use share_folder/scf_input.yaml (check exist)
scf_machine: 
  sub_size: 5 # 5 systems will be in one task, default is 1
  group_size: 2 # 2 tasks will be gathered into one group and submitted together
  ingroup_parallel: 2 # 2 tasks in one group submission can run toghther
# train parameters
train_input: true # use share_folder/train_input.yaml (check exist)
train_machine: 
  resources: # add 1 gpu
    numb_gpu: 1
# init parameters
init_model: false # do not use existing model in share_folder/init/model.pth
init_scf: true # use share_folder/init_scf.yaml (check exist)
init_train: true # use share_folder/init_train.yaml (check exist)
# other settings
cleanup: false
strict: true