openforcefield / openff-qcsubmit

Automated tools for submitting molecules to QCFractal
https://openff-qcsubmit.readthedocs.io/en/latest/index.html
MIT License
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cannot retrieve result collection from local fractal instance #168

Closed pavankum closed 2 years ago

pavankum commented 2 years ago

I get this error when I try to retrieve a dataset from a local fractal client, it works fine with QCA. I'm using version 0.2.3.

Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
  File "/data/homezvol1/pbehara/.conda/envs/qcf-local/lib/python3.9/site-packages/openff/qcsubmit/results/results.py", line 370, in from_server
    return cls.from_datasets(
  File "/data/homezvol1/pbehara/.conda/envs/qcf-local/lib/python3.9/site-packages/openff/qcsubmit/results/results.py", line 283, in from_datasets
    raise TypeError(
TypeError: A ``BasicResultCollection`` can only be created from ``Dataset`` objects.
pavankum commented 2 years ago

Output of

>> client.get_collection('Dataset', 'OpenFF Theory Benchmarking Single Point Energies v1.0')
<Dataset(name=`OpenFF Theory Benchmarking Single Point Energies v1.0`, id='1', client='https://hpc3-22-04:7777/') >

>> type(client.get_collection('Dataset', 'OpenFF Theory Benchmarking Single Point Energies v1.0'))
<class 'qcfractal.interface.collections.dataset.Dataset'>
jthorton commented 2 years ago

@pavankum I think this is due to the type check we do in qcsubmit here. The error you see is due to the use ofqcfractal.interface rather than qcportal. Can you try and make the client using qcportal this should fix the issue.

pavankum commented 2 years ago

Perfect! Thank you @jthorton, it works :). Closing the issue.