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@mikemhenry mikemhenry commented Oct 28, 2025

The main motivation of this PR is that perses is not really maintained upstream.
Really the only part of perses we (optionally) use is the atom mapper and scorer.
This part of the code has no new deps, which means that you can use the perses atom mapper and scorer without installing perses (which brings in many unneeded deps).

Fixes #1635

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pre-commit.ci autofix

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codecov bot commented Oct 29, 2025

Codecov Report

❌ Patch coverage is 8.15710% with 608 lines in your changes missing coverage. Please review.
✅ Project coverage is 88.82%. Comparing base (fcf0229) to head (8888b5d).

Files with missing lines Patch % Lines
openfe/vendor/perses/_atom_mapping.py 7.23% 603 Missing ⚠️
openfe/setup/atom_mapping/perses_mapper.py 60.00% 2 Missing ⚠️
...fe/tests/setup/atom_mapping/test_perses_scorers.py 33.33% 2 Missing ⚠️
openfe/setup/atom_mapping/perses_scorers.py 75.00% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1637      +/-   ##
==========================================
- Coverage   95.34%   88.82%   -6.52%     
==========================================
  Files         183      184       +1     
  Lines       15779    16422     +643     
==========================================
- Hits        15044    14587     -457     
- Misses        735     1835    +1100     
Flag Coverage Δ
fast-tests 88.82% <8.15%> (?)
slow-tests ?

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I strongly veto this addition, we can discuss when I'm back next week.

@mikemhenry mikemhenry self-assigned this Oct 29, 2025
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pre-commit.ci autofix

@mikemhenry mikemhenry marked this pull request as ready for review October 29, 2025 18:05
@mikemhenry mikemhenry requested a review from atravitz October 29, 2025 18:05
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No API break detected ✅

@atravitz atravitz marked this pull request as draft November 3, 2025 19:38
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vendor needed perses code

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