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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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Skip slow test on macOS #246

Closed mattwthompson closed 6 months ago

mattwthompson commented 7 months ago

Band-aid for https://github.com/openforcefield/openff-qcsubmit/issues/245

This is not a fix, but a way to get tests passing and unblock other PRs. The test seems to be passing on Linux, so I'm not overly worried.

Description

Skip slow test on macOS

Status

codecov[bot] commented 7 months ago

Codecov Report

Merging #246 (3b04fcf) into main (09da561) will not change coverage. The diff coverage is n/a.

:exclamation: Current head 3b04fcf differs from pull request most recent head 72cfb3c. Consider uploading reports for the commit 72cfb3c to get more accurate results

Additional details and impacted files
j-wags commented 7 months ago

A better fix would be to switch this to use a smaller molecule. If we skip this on MacOS we'll forgot and never come back to it. In the short term, I'd prefer to just bump the max_iter in the await_services call even higher.

mattwthompson commented 7 months ago

300 iterations is already pretty high, no?

j-wags commented 7 months ago

Feel free to switch to using a very small molecule with just enough torsions to reproduce the test (like... some short alcohol like Molecule.from_smiles("CCCCCO"); ...generate_conformers(); ...to_file('test.sdf'), ). And especially bonus points if you make it as an SDF instead of a mol2.

j-wags commented 6 months ago

Superseded by #252