FIX: Mismatch in groupselections for RMSD between target and reference #5379
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DhanushkaWeerakoon wants to merge 4 commits intoMDAnalysis:developfrom
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FIX: Mismatch in groupselections for RMSD between target and reference #5379DhanushkaWeerakoon wants to merge 4 commits intoMDAnalysis:developfrom
DhanushkaWeerakoon wants to merge 4 commits intoMDAnalysis:developfrom
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Changed self.reference.select_atoms(…) (line 736) to self.reference.universe.select_atoms(…)
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.
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).
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## develop #5379 +/- ##
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Coverage 93.85% 93.85%
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Files 182 182
Lines 22505 22505
Branches 3200 3200
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Hits 21121 21121
Misses 922 922
Partials 462 462 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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Fixes #2797
Changes made in this Pull Request:
LLM / AI generated code disclosure
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--5379.org.readthedocs.build/en/5379/