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@IAlibay IAlibay commented Jan 4, 2026

Blocked by #1775
Fixes #1724

TODO:

  • Run and fix the slow & integration tests
  • Get new serialized results for ahfe and abfe protocols

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 by making a comment with pre-commit.ci autofix before requesting review.

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

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codecov bot commented Jan 6, 2026

Codecov Report

❌ Patch coverage is 90.90909% with 97 lines in your changes missing coverage. Please review.
✅ Project coverage is 93.06%. Comparing base (990b77b) to head (281adb5).

Files with missing lines Patch % Lines
openfe/protocols/openmm_afe/base_afe_units.py 86.74% 22 Missing ⚠️
...enfe/tests/protocols/openmm_abfe/test_abfe_slow.py 0.00% 19 Missing ⚠️
...enfe/tests/protocols/openmm_ahfe/test_ahfe_slow.py 0.00% 19 Missing ⚠️
openfe/protocols/openmm_utils/serialization.py 51.42% 17 Missing ⚠️
...penfe/protocols/openmm_afe/afe_protocol_results.py 90.54% 14 Missing ⚠️
openfe/protocols/openmm_afe/abfe_units.py 97.60% 3 Missing ⚠️
.../tests/protocols/openmm_abfe/test_abfe_energies.py 25.00% 3 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1776      +/-   ##
==========================================
- Coverage   95.40%   93.06%   -2.35%     
==========================================
  Files         190      197       +7     
  Lines       16818    17106     +288     
==========================================
- Hits        16046    15920     -126     
- Misses        772     1186     +414     
Flag Coverage Δ
fast-tests 93.06% <90.90%> (?)
slow-tests ?

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@IAlibay
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IAlibay commented Jan 7, 2026

pre-commit.ci autofix

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IAlibay commented Jan 7, 2026

pre-commit.ci autofix

@IAlibay IAlibay changed the title [WIP] Turn AFE protocols into multiple units Turn AFE protocols into multiple units Jan 7, 2026
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github-actions bot commented Jan 7, 2026

No API break detected ✅

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Refactor base AFE unit into multiple units

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