update_user_potcar_functional
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
- Returns
Job
orFlow
orMaker
A copy of the input flow/job/maker modified to use the updated potcar settings.