aiida_phonopy.utils.resources#

Utilities for CalcJob resources.

Module Contents#

Functions#

get_default_options([max_num_machines, ...])

Return an instance of the options dictionary with the minimally required parameters for a CalcJob.
aiida_phonopy.utils.resources.get_default_options(max_num_machines=1, max_wallclock_seconds=300, with_mpi=False)[source]#

Return an instance of the options dictionary with the minimally required parameters for a CalcJob.

Parameters:

  • max_num_machines – set the number of nodes, default=1

  • max_wallclock_seconds – set the maximum number of wallclock seconds, default=1800

  • with_mpi – whether to run the calculation with MPI enabled