run_ordering_calculations

atomate2.common.jobs.magnetism.run_ordering_calculations(orderings, static_maker, relax_maker)[source]

Run calculations for a list of enumerated orderings.

This job will automatically replace itself with calculations.

Parameters:

  • orderings (tuple[Sequence[Structure], Sequence[str]]) – A tuple containing a sequence of ordered structures and another sequence of strings indicating the origin of each structure (e.g., “fm”, “afm”).

  • static_maker (.Maker) – A Maker to use to generate jobs for calculating the energies of the orderings. This is required.

  • relax_maker (.Maker | None) – An optional Maker to use to generate jobs for relaxing the structures (before static calculations).

Return type:

Replaces the job with a Flow that will run all calculations.