Portal ClientΒΆ

The FractalClient is the primary entry point to a FractalServer instance.

We can initialize a FractalClient by pointing it to a server instance. If you would like to start your own server see the setting up a server (NYI) section.

>>> import qcportal as ptl
>>> client = ptl.FractalClient("localhost:8888")
>>> client
FractalClient(server='http://localhost:8888/', username='None')

The FractalClient handles all communication to the FractalServer from the Python API layer. This includes adding new molecules, computations, collections, and querying for records. A FractalClient constructed without arguments will automatically connect to the MolSSI QCArchive server.

The FractalClient can also be initialized from a file which is useful so that addresses and username do not have to be retyped for everytime and reduces the chance that a username and password could accidentally be added to a version control system. Creation from file uses the classmethod FractalClient.from_file(), by default the client searches for a qcportal_config.yaml file in either the current working directory or from the canonical ~/.qca folder.