Overview¶
Collections are organizational objects that keep track of or compute new results, and provide helper functions for analysis and visualization.
Collections querying¶
Once a FractalClient
has been created, it 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.
Exploring the Datasets - A collection of molecular sets and their computed properties.
Reaction Dataset - A collection of chemical reactions and intermolecular interactions.
Optimization Dataset - A collection of geometry optimization results for molecular sets.
TorsionDrive Dataset - A collection of TorsionDrive pipeline data.