8.9.3. Helper functions

get_extractors_for_amsjob(amsjob, extractors: Union[str, List[str]] = 'all', task=None, trajectory=False, data_set=None)

amsjobAMSJob or str

An AMSjob or a path to the .results folder of an AMSJob

extractorsstr or list of str

Can be the string ‘common’ or ‘all’, or a list of extractors [‘energy’, ‘forces’, …] that can be called with no additional arguments other than the jobid.

taskNone or str

If ‘SinglePoint’, then only extractors that make sense for single points (i.e. NO geometry info, NO pes scan info, etc.) will be returned (e.g. energy, forces, stresstensor, charges)

trajectorybool

If True, only return “extractors” (valid keywords to the properties argument of ResultsImporter.add_trajectory_singlepoints() or ResultsImporter.add_pesscan_singlepoints())

data_set: DataSet

The data_set. If None, an empty data_set (with no more_extractors) will be used.

Returns

A list of extractors that will return some data when called without arguments on the amsjob’s results.