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MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).
https://molssi.github.io/QCEngine/
BSD 3-Clause "New" or "Revised" License
163 stars 78 forks source link

[DNM] Attempt to isolate regression in OpenMM harness #382

Closed mattwthompson closed 1 year ago

mattwthompson commented 1 year ago

Description

https://github.com/MolSSI/QCEngine/actions/runs/3448063275/jobs/5754722254 passes, https://github.com/MolSSI/QCEngine/actions/runs/3467455220/jobs/5792340295 fails, the only notable difference in environments being the OpenFF Toolkit being bumped to 0.11.4. Changelog: https://docs.openforcefield.org/projects/toolkit/en/stable/releasehistory.html#bugfix-release

The only the dif

Changelog description

Status

codecov[bot] commented 1 year ago

Codecov Report

Merging #382 (8afda80) into master (4232350) will not change coverage. The diff coverage is n/a.

Additional details and impacted files
mattwthompson commented 1 year ago

Well that's not it. Bummer