Source code for aiida_phonopy.utils.resources

# -*- coding: utf-8 -*-
"""Utilities for CalcJob resources."""


def get_default_options(max_num_machines=1, max_wallclock_seconds=300, with_mpi=False):
    """Return an instance of the options dictionary with the minimally required parameters for a `CalcJob`.

    :param max_num_machines: set the number of nodes, default=1
    :param max_wallclock_seconds: set the maximum number of wallclock seconds, default=1800
    :param with_mpi: whether to run the calculation with MPI enabled
    """
    return {
        'resources': {
            'num_machines': int(max_num_machines)
        },
        'max_wallclock_seconds': int(max_wallclock_seconds),
        'withmpi': with_mpi,
    }