store_results¶
- atomate2.common.jobs.anharmonicity.store_results(sigma_dict, phonon_doc, one_shot, temp, n_samples, seed)[source]¶
Store the results in a schema object.
- Parameters:
sigma_dict (dict[str, Union[list, float]]) – Dictionary of computed sigma^A values. Possible contents are full, one-shot, atom-resolved, and mode-resolved.
phonon_doc (PhononBSDOSDoc) – Info from phonon workflow to be stored
one_shot (bool) – Whether the one-shot approximation was used (true) or not (false)
temp (float) – Temperature (in K) to displace structure at
n_samples (int) – How many displaced structures to sample
seed (int | None) – What random seed was used to displace structures
- Returns:
Document containing information on workflow results
- Return type: