update_user_potcar_functional

atomate2.vasp.powerups.update_user_potcar_functional(flow, potcar_functional, name_filter=None, class_filter=BaseVaspMaker)[source]

Update POTCAR functional in VaspInputGenerators.

Modifies the user_potcar_functional attribute of VASP input generators within jobs, flows, or makers. Creates a copy of the input.

Parameters:

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

  • potcar_functional (str) – The POTCAR functional to use (e.g., ‘PBE’, ‘PBE_52’, ‘PBE_54’, ‘LDA’).

  • 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 POTCAR functional.

Return type:

Job or Flow or Maker

Examples

>>> flow = update_user_potcar_functional(flow, "PBE_54")