should_stop_children

atomate2.qchem.run.should_stop_children(task_document, handle_unsuccessful=SETTINGS.QCHEM_HANDLE_UNSUCCESSFUL)

Parse QChem outputs and decide whether child jobs should continue.

Parameters:

• task_document (.TaskDocument) – A QChem task document.

• handle_unsuccessful (bool or str) –

  This is a three-way toggle on what to do if your job looks OK, but is actually unconverged (either electronic or ionic):

  • True: Mark job as completed, but stop children.

  • False: Do nothing, continue with workflow as normal.

  • ”error”: Throw an error.

Returns:

Whether to stop child jobs.

Return type:

bool