use_auto_ispin

atomate2.vasp.powerups.use_auto_ispin(flow, value=True, name_filter=None, class_filter=BaseVaspMaker)[source]

Update automatic ISPIN setting in VaspInputGenerators.

Controls whether ISPIN is automatically determined based on the magnetic moments in the structure. Creates a copy of the input.

Parameters:

  • flow (Job or Flow or Maker) – A job, flow, or maker to update.

  • value (bool, optional) – Whether to enable automatic ISPIN determination. Default is True.

  • name_filter (str or None, optional) – Filter to apply updates only to jobs matching this name pattern. Default is None (no filtering).

  • class_filter (type[Maker] or None, optional) – Filter to apply updates only to makers of this class or its subclasses. Default is BaseVaspMaker.

Returns:

A deep copy of the input with updated auto_ispin setting.

Return type:

Job or Flow or Maker

Notes

When auto_ispin is True, ISPIN=2 is used if the structure has non-zero magnetic moments, otherwise ISPIN=1 is used.