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numpy >=2.3.0 support#1558

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mikemhenry merged 5 commits intomainfrom
fix/numpy_2.3
Feb 5, 2026
Merged

numpy >=2.3.0 support#1558
mikemhenry merged 5 commits intomainfrom
fix/numpy_2.3

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@atravitz atravitz commented Oct 8, 2025

resolves #1543

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atravitz commented Oct 8, 2025

currently blocked by ParmEd/ParmEd#1386

@atravitz atravitz changed the title pin openmmtools with numpy fix numpy >=2.3.0 support Feb 3, 2026
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codecov bot commented Feb 5, 2026

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 93.03%. Comparing base (8577e43) to head (242c55b).
⚠️ Report is 1 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1558      +/-   ##
==========================================
- Coverage   95.27%   93.03%   -2.25%     
==========================================
  Files         201      201              
  Lines       17580    17580              
==========================================
- Hits        16750    16355     -395     
- Misses        830     1225     +395     
Flag Coverage Δ
fast-tests 93.03% <ø> (?)
slow-tests ?

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atravitz commented Feb 5, 2026

currently, espaloma blocks numpy 2.3 from being installed. however, since this isn't a hard dep for openfe, I think we should merge this in with numpy unpinned.

@atravitz atravitz marked this pull request as ready for review February 5, 2026 20:05
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github-actions bot commented Feb 5, 2026

🚨 API breaking changes detected! 🚨
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@atravitz atravitz requested a review from mikemhenry February 5, 2026 20:05
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I wonder why the API bot is unhappy now

@mikemhenry mikemhenry merged commit c09629e into main Feb 5, 2026
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@mikemhenry mikemhenry deleted the fix/numpy_2.3 branch February 5, 2026 20:51
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We can bump the build number on the conda-forge package and drop our numpy<2.3 pin on the feedstock now

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OpenFE broken with Numpy 2.3

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