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remove perses atommapper and scorer#1943

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atravitz wants to merge 4 commits into
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remove_perses
Open

remove perses atommapper and scorer#1943
atravitz wants to merge 4 commits into
mainfrom
remove_perses

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@atravitz

@atravitz atravitz commented Apr 16, 2026

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resolves #1635

We communicated to the board that we will be removing these in v1.11.0. My only concern is that I originally said v2.0 in the changelog.

To be thorough, we can give this one more deprecation cycle where we update the changelog to say "will be removed in v1.12.0" so that users have appropriate heads-up.

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).

Developers certificate of origin

@codecov

codecov Bot commented Apr 16, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 90.55%. Comparing base (a39ad06) to head (75f7d62).

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1943      +/-   ##
==========================================
- Coverage   94.95%   90.55%   -4.40%     
==========================================
  Files         217      213       -4     
  Lines       20768    20589     -179     
==========================================
- Hits        19720    18645    -1075     
- Misses       1048     1944     +896     
Flag Coverage Δ
fast-tests 90.55% <100.00%> (?)
slow-tests ?

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@atravitz atravitz added this to the 1.12.0 milestone Apr 27, 2026
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🚨 API breaking changes detected! 🚨

View workflow run

Griffe output
$ griffe check "openfe" -s src --no-inspection --no-color --verbose -a origin/main
src/openfe/setup/atom_mapping/perses_mapper.py:0: <module>:
Public object was removed

src/openfe/setup/atom_mapping/perses_scorers.py:0: <module>:
Public object was removed

src/openfe/tests/setup/atom_mapping/test_perses_atommapper.py:0: <module>:
Public object was removed

src/openfe/tests/setup/atom_mapping/conftest.py:0: mol_pair_to_shock_perses_mapper:
Public object was removed

src/openfe/tests/setup/atom_mapping/test_perses_scorers.py:0: <module>:
Public object was removed


$ griffe check "openfecli" -s src --no-inspection --no-color --verbose -a origin/main

@atravitz

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(looks like API break check is working as expected @mikemhenry!)

@atravitz atravitz marked this pull request as ready for review June 26, 2026 22:05
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vendor needed perses code (or remove)

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