espaloma.data.qcarchive_utils.fetch_td_record

espaloma.data.qcarchive_utils.fetch_td_record(record: TorsiondriveRecord)[source]

Fetches configuration, energy, and gradients for a given torsiondrive record as a function of different angles.

Parameters:: record (qcportal.torsiondrive.record_models.TorsiondriveRecord, required) – Torsiondrive record of interest
Returns:: Returned data is a tuple of numpy arrays. The first index contains angles and subsequent arrays represent molecule coordinate, energy and gradients associated with each angle.
Return type:: tuple, ( numpy.array, numpy.array, numpy.array,numpy.array)