update_user_kpoints_settings

atomate2.cp2k.powerups.update_user_kpoints_settings(flow, kpoints_updates, name_filter=None, class_filter=BaseCp2kMaker)[source]

Update the user_kpoints_settings of any Cp2kInputGenerators in the flow.

Alternatively, if a Maker is supplied, the user_kpoints_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 or .Flow or .Maker) – A job, flow or Maker.

  • kpoints_updates (dict) – The updates to apply. Can be specified as a dictionary or as a Kpoints object. If a dictionary is supplied, existing keys in user_kpoints_settings will not be modified unless explicitly specified in kpoints_updates.

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

  • class_filter (Maker or None) – A filter for the Cp2kMaker 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 kpoints settings.

Return type:

Job or Flow or Maker