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Fix 1-4 interpolation for core-dummy interactions#1856

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jthorton wants to merge 6 commits intomainfrom
interpolation_fix
Open

Fix 1-4 interpolation for core-dummy interactions#1856
jthorton wants to merge 6 commits intomainfrom
interpolation_fix

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@jthorton jthorton commented Feb 23, 2026

This fixes the treatment of 1-4 interactions between core and dummy atoms and extensive tests to the hybrid topology factory to ensure they are handled correctly.

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  • 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).

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pre-commit.ci autofix

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The 4 tests introduced to show that 1-4 interactions between the core-dummy atoms has failed as expected https://github.com/OpenFreeEnergy/openfe/actions/runs/22312817357/job/64549319567?pr=1856#step:11:6546. Now turning on the setting by default which should fix the tests.

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codecov bot commented Feb 23, 2026

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 93.13%. Comparing base (f6cb213) to head (faadb9f).
⚠️ Report is 2 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1856      +/-   ##
==========================================
- Coverage   95.20%   93.13%   -2.07%     
==========================================
  Files         204      204              
  Lines       17629    18572     +943     
==========================================
+ Hits        16783    17297     +514     
- Misses        846     1275     +429     
Flag Coverage Δ
fast-tests 93.13% <100.00%> (?)
slow-tests ?

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@jthorton jthorton mentioned this pull request Feb 25, 2026
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@hannahbaumann hannahbaumann self-assigned this Feb 26, 2026
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github-actions bot commented Mar 2, 2026

No API break detected ✅

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