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Set PyMBAR solver to "robust" and use PyMBAR4 #871
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Hello @hannahbaumann! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found: There are currently no PEP 8 issues detected in this Pull Request. Cheers! 🍻 Comment last updated at 2024-07-04 12:15:00 UTC |
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #871 +/- ##
==========================================
- Coverage 93.98% 91.36% -2.62%
==========================================
Files 134 134
Lines 9790 9790
==========================================
- Hits 9201 8945 -256
- Misses 589 845 +256
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Sentry. |
IMHO this should get a news entry since this change could cause a system to go from working to not working. |
Agreed - this is more of a proof of concept at the moment, @RiesBen is taking over testing for this. We'll need to do a few PLB systems to convince ourselves that this works. |
This should not be merged, because the fix is happening in openmmtools. |
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