update_user_potcar_functional

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

Update the user_potcar_functional of any VaspInputGenerators in the flow.

Alternatively, if a Maker is supplied, the user_potcar_functional of the maker will be updated.

Note, this returns a copy of the original Job/Flow/Maker. I.e., the update does not happen in place.

Parameters:

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

  • potcar_functional (str) – The new potcar functional to use.

  • name_filter (str or None) – A filter for the name of the jobs.

  • class_filter (Maker or None) – A filter for the VaspMaker class used to generate the flows. Note the class filter will match any subclasses.

Returns:

A copy of the input flow/job/maker modified to use the updated potcar settings.

Return type:

Job or Flow or Maker