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].base_result.id)[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", [e.base_result.id for e in myerrs])
>>> print(res.n_updated)
Delete a column¶
Models are stored in Dataset.data.history
,
>>> print(ds.data.history)
# 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:
>>> ds.data.history.remove(('energy', 'psi4', 'lda', 'sto-3g', 'scf_default'))
>>> ds.save()
>>> ds = client.get_collection(...)
>>> print(ds.data.history)
# 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.