[WIP] Fixes to net charge correction in the hybrid topology scheme - #2182
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IAlibay wants to merge 2 commits into
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[WIP] Fixes to net charge correction in the hybrid topology scheme#2182IAlibay wants to merge 2 commits into
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IAlibay
commented
Sep 7, 2026
| 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
marked this pull request as draft
September 7, 2026 03:48
Codecov Report❌ Patch coverage is Additional details and impacted files@@ Coverage Diff @@
## main #2182 +/- ##
==========================================
- Coverage 95.03% 90.26% -4.78%
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Files 206 206
Lines 20527 20586 +59
==========================================
- Hits 19508 18581 -927
- Misses 1019 2005 +986
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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
newsentry, or the changes are not user-facing.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