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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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Make OpenMM an optional dependency #238

Closed mattwthompson closed 6 months ago

mattwthompson commented 8 months ago

Description

The simtk namespace is now more than two years deprecated; it's long past a point in which it makes sense to worry about backwards compatibility for future releases.

Grepping through just instances of simtk also surfaced some cases in which things were probably using the wrong registry. I'll see how the tests behaves.

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codecov[bot] commented 8 months ago

Codecov Report

Merging #238 (dda3355) into main (2bbe97a) will increase coverage by 0.27%. The diff coverage is 94.11%.

Additional details and impacted files
mattwthompson commented 8 months ago

Bit of a mistake at my part - I spent a chunk of time wondering why I couldn't reproduce the earlier CI failures locally ... only to notice I just hadn't pushed my recent changes. 🤦‍♂️

mattwthompson commented 7 months ago

This is ready to go % #245