espaloma.data.qcarchive_utils.get_collection

espaloma.data.qcarchive_utils.get_collection(client, collection_type='optimization', name='OpenFF Full Optimization Benchmark 1')[source]

Connects to a specific dataset on qcportal

Parameters:

client (qcportal.client, required) – The qcportal client instance
collection_type (str, default=”optimization”) – The type of qcarchive collection, options are “torsiondrive”, “optimization”, “gridoptimization”, “reaction”, “singlepoint” “manybody”
name (str, default=”OpenFF Full Optimization Benchmark 1”) – Name of the dataset

Returns:

Tuple with an instance of qcportal dataset and list of record names

Return type:

(qcportal dataset, list(str))