Collections

Collections are an organizational objects that keeps track of collections of results results, provides the ability to analyize and visualize these results, and is able to compute new results.

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()
{"dataset": ["S22"]}

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

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

Available Collections

Below is a complete list of collections available from QCPortal:

  • Dataset - A collection for running a single set of reactions under many methods.

  • TorsionDrive Dataset - A collection for running a single set of TorsionDrives under different methods.