machines.yaml

# this is only part of input settings. 
# should be used together with systems.yaml and params.yaml

scf_machine: 
  # every system will be run as a separate command (a task)
  sub_size: 1 
  # 4 tasks will be gathered into one group and submitted together as a shell script
  group_size: 4
  dispatcher: 
    context: local
    batch: shell # set to shell to run on local machine, you can also use `slurm`
    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

# other settings (these are default, can be omitted)
cleanup: false # whether to delete slurm and err files
strict: true # do not allow undefined machine parameters