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Adding net charge support for ABFEs#2022

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IAlibay wants to merge 41 commits into
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net_charge_abfe_v2
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Adding net charge support for ABFEs#2022
IAlibay wants to merge 41 commits into
mainfrom
net_charge_abfe_v2

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@IAlibay

@IAlibay IAlibay commented Jun 17, 2026

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Supersedes #1614
Fixes #2004 #2007

TODO:

  • Fix AHFE & ABFE failing resuming tests (needs the creation of a new checkpoint file).
  • Update the reference system for TestT4EnergiesRegression.
  • Set adaptive settings for net charge
  • Add tests for a net charge system

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

@IAlibay

IAlibay commented Jun 17, 2026

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pre-commit.ci autofix

@IAlibay

IAlibay commented Jun 17, 2026

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pre-commit.ci autofix

@codecov

codecov Bot commented Jun 18, 2026

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Codecov Report

❌ Patch coverage is 70.10676% with 84 lines in your changes missing coverage. Please review.
✅ Project coverage is 90.32%. Comparing base (8b413b1) to head (234f1ef).

Files with missing lines Patch % Lines
src/openfe/protocols/openmm_afe/abfe_units.py 32.38% 71 Missing ⚠️
src/openfe/protocols/openmm_afe/base_afe_units.py 77.77% 6 Missing ⚠️
.../tests/protocols/openmm_abfe/test_abfe_energies.py 16.66% 5 Missing ⚠️
src/openfe/protocols/openmm_utils/states.py 96.00% 1 Missing ⚠️
...fe/tests/protocols/openmm_ahfe/test_ahfe_resume.py 0.00% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #2022      +/-   ##
==========================================
- Coverage   94.95%   90.32%   -4.63%     
==========================================
  Files         217      217              
  Lines       20777    20964     +187     
==========================================
- Hits        19729    18936     -793     
- Misses       1048     2028     +980     
Flag Coverage Δ
fast-tests 90.32% <70.10%> (?)
slow-tests ?

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No API break detected ✅

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ABFE net charge support: solvent leg

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