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Checklist

  • All new code is appropriately documented (user-facing code must have complete docstrings).
  • Added a news entry, or the changes are not user-facing.
  • Ran pre-commit: you can run pre-commit locally or comment on this PR with pre-commit.ci autofix.

Manual Tests: these are slow so don't need to be run every commit, only before merging and when relevant changes are made (generally at reviewer-discretion).

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🚨 API breaking changes detected! 🚨
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@IAlibay
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IAlibay commented Feb 12, 2026

@mikemhenry none of our tests would catch this properly - the only way we would know is by running actual simulations.

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codecov bot commented Feb 12, 2026

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 92.98%. Comparing base (ad07917) to head (545fd33).

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1843      +/-   ##
==========================================
- Coverage   95.22%   92.98%   -2.25%     
==========================================
  Files         204      204              
  Lines       17623    17623              
==========================================
- Hits        16781    16386     -395     
- Misses        842     1237     +395     
Flag Coverage Δ
fast-tests 92.98% <ø> (?)
slow-tests ?

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IAlibay commented Feb 12, 2026

GPU tests: https://github.com/OpenFreeEnergy/openfe/actions/runs/21968465241

They aren't going to be enough in this case - the memory issues we've had in the past are when you run a full length simulation.

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