check_charge_state

atomate2.common.jobs.defect.check_charge_state(charge_state, task_structure)[source]

Check that the charge state of a defect calculation is correct.

Parameters:
  • chargestate (int) – The charge state to check.

  • task_doc (TaskDoc) – The task document to check.

  • charge_state (int) –

  • task_structure (Structure) –

Return type:

True if the charge state is correct, otherwise raises a ValueError.