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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Add progress bars/`tqdm`-ify filters and other dataset operations #221

Open mattwthompson opened 1 year ago

mattwthompson commented 1 year ago

When working with large datasets, QCSubmit is asked to do quick operations on many molecules at once. Sometimes these complete quickly, but often they take several minutes to complete. As a user, when my interpreter hangs, I have no idea if it's a few minutes or hours away from finishing, or if it's stuck in a loop somewhere. Without some feedback from QCSubmit, I'm stuck waiting and hoping.

Two places this could be useful are