Fix 1-4 interpolation for core-dummy interactions#1856
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Fix 1-4 interpolation for core-dummy interactions#1856
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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. |
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #1856 +/- ##
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- Coverage 95.20% 93.13% -2.07%
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Files 204 204
Lines 17629 18572 +943
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+ Hits 16783 17297 +514
- Misses 846 1275 +429
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No API break detected ✅ |
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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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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).
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