espaloma.data.qcarchive_utils.get_graph

espaloma.data.qcarchive_utils.get_graph(collection, record_name, spec_name='default')

Processes the qcportal data for a given record name.

This supports optimization and singlepoint datasets.

Parameters:

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

• record_name, str, required – The name of a give record

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

Return type:

Graph