OpenMM to OpenFF units in results/results.py

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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OpenMM to OpenFF units in results/results.py #237

Closed chapincavender closed 9 months ago

chapincavender commented 9 months ago

Description

This PR is a small patch to fix #236. The MWE there runs correctly with this patch.

Status

[x] Ready to go

codecov[bot] commented 9 months ago

Codecov Report

Merging #237 (faa5e06) into main (a968d44) will increase coverage by 0.05%. The diff coverage is 100.00%.

:exclamation: Current head faa5e06 differs from pull request most recent head ee5e218. Consider uploading reports for the commit ee5e218 to get more accurate results

Additional details and impacted files

chapincavender commented 9 months ago

Thanks, Matt! I'm updating my fitting scripts to use the new QCFractal/qcsubmit stack to run new QM fits this week, so I may find more issues as that effort progresses. Let's revisit making a release with any additional fixes in a week or two.

mattwthompson commented 9 months ago

Sounds like a plan to me!