update_user_potcar_settings

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

Update user POTCAR settings in VaspInputGenerators.

Modifies the user_potcar_settings 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_updates (dict[str, Any]) – Dictionary mapping element symbols to POTCAR specifications (e.g., {‘Fe’: ‘Fe_pv’, ‘O’: ‘O’}). Only specified elements are modified.

  • 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 settings.

Return type:

Job or Flow or Maker

Examples

>>> flow = update_user_potcar_settings(flow, {"Fe": "Fe_pv", "O": "O_s"})