Overview

Collections are an organizational objects that keep track of collections of results, compute new results, and provide helper functions for analysis and visualization.

Collections querying

Once a FractalClient has been created, the client can query a list of all collections currently held on the server.

>>> client.list_collections()
{"ReactionDataset": ["S22"]}

A collection can then be pulled from the server as follows:

>>> client.get_collection("ReactionDataset", "S22")
Dataset(id=`5b7f1fd57b87872d2c5d0a6d`, name=`S22`, client="localhost:7777")

Available collections

Below is a complete list of collection types available from QCPortal. All collections support the possibility of computing with and comparing multiple methods.

  • Dataset - A collection for a set of molecules and their computed properties.

  • Reaction Dataset - A collection for chemical reactions and intermolecular interactions.

  • Optimization Dataset - A collection for geometry optimization of a set of molecules.

  • TorsionDrive Dataset - A collection for the TorsionDrive pipeline.