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[WIP] Fixes to net charge correction in the hybrid topology scheme - #2182

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[WIP] Fixes to net charge correction in the hybrid topology scheme#2182
IAlibay wants to merge 2 commits into
mainfrom
charge_correction_fix

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@IAlibay

@IAlibay IAlibay commented Sep 7, 2026

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Towards #2181

LLM / AI generated code disclosure

LLMs or other AI-powered tools (beyond simple IDE use cases) were used in this contribution: yes
If yes, please provide details here: Claude Sonnet 5.0 was used to help me refine the code pattern for the fix and also implement some of the directionality tests. Note that the code as-is still needs cleaning up and I'm planning to remove some of the AI generated code.

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.
  • Filled in the AI generated code disclosure.

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

softcore_LJ_v2_alpha=0.85,
interpolate_old_and_new_14s=False):
interpolate_old_and_new_14s=False,
alchemical_water_atoms=None):

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TODO: This signature really needs type hints.

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Also alchemical_water_atoms really needs to be set | None instead.

@IAlibay
IAlibay marked this pull request as draft September 7, 2026 03:48
@codecov

codecov Bot commented Sep 7, 2026

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Codecov Report

❌ Patch coverage is 77.94118% with 15 lines in your changes missing coverage. Please review.
✅ Project coverage is 90.26%. Comparing base (678bbd4) to head (0b76e97).

Files with missing lines Patch % Lines
...s/protocols/openmm_rfe/test_hybrid_top_protocol.py 71.73% 13 Missing ⚠️
...protocols/openmm_rfe/_rfe_utils/topologyhelpers.py 75.00% 1 Missing ⚠️
src/openfe/protocols/openmm_rfe/hybridtop_units.py 80.00% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #2182      +/-   ##
==========================================
- Coverage   95.03%   90.26%   -4.78%     
==========================================
  Files         206      206              
  Lines       20527    20586      +59     
==========================================
- Hits        19508    18581     -927     
- Misses       1019     2005     +986     
Flag Coverage Δ
fast-tests 90.26% <77.94%> (?)
slow-tests ?

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2 participants