update_user_potcar_functional#

atomate2.vasp.powerups.update_user_potcar_functional(flow: Job | Flow | Maker, potcar_functional: str, name_filter: Optional[str] = None, class_filter: type[Maker] | None = BaseVaspMaker) Job | Flow | Maker[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
flowJob or Flow or Maker

A job, flow or Maker.

potcar_functionalstr

The new potcar functional to use.

name_filterstr or None

A filter for the name of the jobs.

class_filterMaker or None

A filter for the VaspMaker class used to generate the flows. Note the class filter will match any subclasses.

Returns
Job or Flow or Maker

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