Portal ClientΒΆ

The FractalClient is the primary entry point to a FractalServer instance which can be initialized by pointing to a server instance:

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

The FractalClient handles all communications between FractalServer and the Python API layer. The FractalClient fascilitates the addition of new molecules to the datasets, performing computations, interacting with collections, and querying the records. A FractalClient object instance created by the default constructor (without any arguments) will automatically attempt to connect to the MolSSI QCArchive server.

The FractalClient can also be initialized using a YAML configuration file. This approach is useful because server address and username do not have to be retyped everytime the user initializes a server object. It will also reduce the chance for the username and password to be accidentally added to a version control system and exposed to the public. The above strategy adopts the classmethod FractalClient.from_file() which by default, searches for the YAML configuration file named qcportal_config.yaml under either the current working directory or the canonical ~/.qca folder.