espaloma.data.qcarchive_utils

Functions

breakdown_along_time_axis(g[, batch_size])
fetch_td_record(record)	Fetches configuration, energy, and gradients for a given torsiondrive record as a function of different angles.
get_client([url])	Returns a instance of the qcportal client.
get_collection(client[, collection_type, name])	Connects to a specific dataset on qcportal
get_graph(collection, record_name[, spec_name])	Processes the qcportal data for a given record name.
get_graphs(collection, record_names[, spec_name])	Processes the qcportal data for a given set of record names.
h5_to_dataset(df)
make_batch_size_consistent(ds[, batch_size])
process_record(record, entry)	Processes a given record/entry pair from a dataset and returns the graph
weight_by_snapshots(g[, key])

Classes

MolWithTargets(offmol, xyz, energies, gradients)