Changed definition of self._groupselections_ref_coords64#5366
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Changed definition of self._groupselections_ref_coords64#5366DhanushkaWeerakoon wants to merge 0 commit intoMDAnalysis:developfrom
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## develop #5366 +/- ##
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- Coverage 93.85% 93.84% -0.01%
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Files 182 182
Lines 22499 22499
Branches 3200 3200
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- Hits 21117 21115 -2
- Misses 921 922 +1
- Partials 461 462 +1 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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orbeckst
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Can you add a test case that demonstrably fails with the original code and passes with your changes?
Please also edit the PR title to something more descriptive in reference to the issue that you're solving. At the moment it's very confusing.
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This test fails prior to application of the fix detailed in PR MDAnalysis#5366 and passes after. This test replicates the example in "Code to reproduce the behaviour" in Issue MDAnalysis#2797. Expected values on correct operation of function are saved in fixture correct_values_backbone_group.
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Test fails prior to fix to Issue MDAnalysis#2797 (addressed in PR MDAnalysis#5366) and passes after. Test replicates case (in "Code to reproduce behaviour") in Issue MDAnalysis#2797. Expected values for test case are saved in fixture. correct_values_alphacarbons_group (line 197).
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Changed self.reference.select_atoms(…) (line 736) to self.reference.universe.select_atoms(…)
Fixes #2797
Changes made in this Pull Request:
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LLMs or other AI-powered tools (beyond simple IDE use cases) were used in this contribution: no
PR Checklist
package/CHANGELOGfile updated?package/AUTHORS? (If it is not, add it!)Developers Certificate of Origin
I certify that I can submit this code contribution as described in the Developer Certificate of Origin, under the MDAnalysis LICENSE.
📚 Documentation preview 📚: https://mdanalysis--5366.org.readthedocs.build/en/5366/