espaloma.data.qcarchive_utils.get_graphs

espaloma.data.qcarchive_utils.get_graphs(collection, record_names, spec_name='default')

Processes the qcportal data for a given set of record names. This uses the qcportal iteration functions which are faster than processing records one at a time.

This supports optimization and singlepoint datasets.

Parameters:

• collection, qcportal dataset, required – The instance of the qcportal dataset

• record_name, List[str], required – A list of the record_names of a give record

• spec_name, str, default=”default” – Retrieve data for a given qcportal specification.

Returns:

Returns a list of the corresponding graph for each record name

Return type:

list(graph)