[WIP] Revert seemingly innocuous change that causes some OpenEye methods to fail

openforcefield / openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

http://openforcefield.org

MIT License

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[WIP] Revert seemingly innocuous change that causes some OpenEye methods to fail #1862

Closed j-wags closed 2 months ago

j-wags commented 2 months ago

[x] Resolves https://github.com/openforcefield/openff-qcsubmit/issues/278 by reverting this change
[ ] Add tests
[ ] Update docstrings/documentation, if applicable
[ ] Lint codebase
[ ] Update changelog

codecov[bot] commented 2 months ago

Codecov Report

Merging #1862 (b6aa4a0) into main (f79f48b) will decrease coverage by 0.02%. The diff coverage is 100.00%.

Additional details and impacted files

mattwthompson commented 2 months ago

This seems to fix the failing test in QCSubmit, and I don't want to stand in the way of a rapid patch, but

I don't think we ever got a minimal reproduction (at least I'm not sure how to do so)
There might be other code paths in which I made this sort of error

j-wags commented 2 months ago

Right, my plan A right now is to come up with a test for this. This has taken long enough to find that I'd like to keep our future selves from getting dinged by it.

j-wags commented 2 months ago

I've managed to fix this entirely within QCSubmit by changing its calls to the private offmol._conformers attribute. So this PR is superseded by https://github.com/openforcefield/openff-qcsubmit/pull/277