Common Tasks

Check computation progress

The FractalClient.query_tasks() method returns information on active tasks.

>>> client = qcportal.FractalClient(...)
>>> client.query_tasks(status='WAITING')  # return tasks in queue
>>> client.query_tasks(status='RUNNING')  # return running tasks

The tag and manager fields can be used to find user-defined tasks.

Finding Errors and Restarting Jobs

During each task’s lifetime, errors might occur and the jobs may end up in the ERROR state.

>>> myerrs = client.query_tasks(status='ERROR')  # return errored tasks

Failed jobs may be inspected as follows:

>>> record = client.query_results(mye[0][0]
>>> print(record.stdout)  # Standard output
>>> print(record.stderr)  # Standard error
>>> print(client.query_kvstore(record.error)[0])  # Error message

One can restart the failed tasks via the following steps:

>>> res = client.modify_tasks("restart", [ for e in myerrs])
>>> print(res.n_updated)

Delete a column

Models are stored in,

>>> print(
    # Example output
    # {('energy', 'psi4', 'b3lyp', 'def2-svp', 'scf_default'),
    # ('energy', 'psi4', 'hf', 'sto-3g', 'scf_default'),
    # ('energy', 'psi4', 'lda', 'sto-3g', 'scf_default')}

and can be removed from a Dataset or ReactionDataset via:

>>>'energy', 'psi4', 'lda', 'sto-3g', 'scf_default'))

>>> ds = client.get_collection(...)
>>> print(
    # Example output
    # {('energy', 'psi4', 'b3lyp', 'def2-svp', 'scf_default'),
    # ('energy', 'psi4', 'hf', 'sto-3g', 'scf_default')}

For further examples on how to interact with dataset collections hosted on QCArchive see the QCArchive examples.