update_user_potcar_settings
update_user_potcar_settings#
- atomate2.vasp.powerups.update_user_potcar_settings(flow: Job | Flow | Maker, potcar_updates: dict[str, Any], name_filter: Optional[str] = None, class_filter: type[Maker] | None = BaseVaspMaker) Job | Flow | Maker [source]#
Update the user_potcar_settings of any VaspInputGenerators in the flow.
Alternatively, if a Maker is supplied, the user_potcar_settings 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
orFlow
orMaker
A job, flow or Maker.
- potcar_updates
dict
The updates to apply. Existing keys in user_potcar_settings will not be modified unless explicitly specified in
potcar_updates
.- name_filter
str
orNone
A filter for the name of the jobs.
- class_filter
Maker
orNone
A filter for the VaspMaker class used to generate the flows. Note the class filter will match any subclasses.
- flow
- Returns
Job
orFlow
orMaker
A copy of the input flow/job/maker modified to use the updated potcar settings.