get_charged_structures

atomate2.common.jobs.defect.get_charged_structures(structure, charges)[source]

Add charges to a structure.

This needs to be a job so the results of other jobs can be passed in.

Parameters:
  • structure (Structure) – A structure.

  • charges (Iterable) – A list of charges on the structure

Returns:

A dictionary with the two structures with the charge states added.

Return type:

dict