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Non-deterministic charge validation - #2132

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jthorton wants to merge 3 commits into
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charge_validation
Open

Non-deterministic charge validation#2132
jthorton wants to merge 3 commits into
mainfrom
charge_validation

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@jthorton

@jthorton jthorton commented Aug 11, 2026

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Fixes #2115 by adding a validation method that attempts to catch partial charge generation methods which are used at runtime and are nondeterministic.

LLM / AI generated code disclosure

LLMs or other AI-powered tools (beyond simple IDE use cases) were used in this contribution: yes / no
If yes, please provide details here: No

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).

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@jthorton

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pre-commit.ci autofix

@codecov

codecov Bot commented Aug 11, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 90.48%. Comparing base (7ff38c9) to head (3c76241).
⚠️ Report is 1 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #2132      +/-   ##
==========================================
- Coverage   95.13%   90.48%   -4.65%     
==========================================
  Files         213      213              
  Lines       20878    20930      +52     
==========================================
- Hits        19862    18939     -923     
- Misses       1016     1991     +975     
Flag Coverage Δ
fast-tests 90.48% <100.00%> (?)
slow-tests ?

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No API break detected ✅

View workflow run

Griffe output
$ griffe check "openfe" -s src --no-inspection --no-color --verbose -a origin/main

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

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Add validation for partial charge assignment in Protocols

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