shell.yaml

# to use this file, simply add its name as another argument 
# in the command line after the main args.yaml
# for example, `deepks iterate args.yaml shell.yaml`
# this overwrite the settings by those specified in this file 

scf_machine: 
  # every system will be run as a separate command (a task)
  sub_size: 1 
  # 2 tasks will be gathered into one group and submitted together as a shell script
  # all shell scirpt will be executed at same time 
  # hence in parallel and share the whole machine's resources
  # you may want to set this as a large number
  # because the number of tasks run at same time would be nsystems / (sub_size * group_size)
  group_size: 2 
  dispatcher: 
    context: local
    batch: shell # set to shell to run on local machine
    remote_profile: null # not needed in local case
  # resources are no longer needed, other than the envs can still be set here
  resources:
    envs:
      PYSCF_MAX_MEMORY: 8000 # increase from 4G to 8G
  python: "python" # use python in path

train_machine: 
  dispatcher: 
    context: local
    batch: shell # same as above, use shell to run on local machine
    remote_profile: null # use lazy local
  python: "python" # use python in path
  # resources are no longer needed, and the task will use gpu automatically if there is one