FIX: Use mean aggregation for InterRDF bins#5344
FIX: Use mean aggregation for InterRDF bins#5344raulloiscuns wants to merge 1 commit intoMDAnalysis:developfrom
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…rRDF and correct InterRDF tests to correctly support multiple frames
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## develop #5344 +/- ##
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- Coverage 93.84% 93.83% -0.01%
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Files 182 182
Lines 22492 22493 +1
Branches 3199 3199
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Hits 21107 21107
- Misses 923 924 +1
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orbeckst
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@raulloiscuns could you please open an issue that briefly summarizes the bug and then we can link this PR to the issue? This is important for anything that may lead to incorrect results. PRs come and go but issues are the important record of a problem.
For the PR, could you please check the formatting — black is unhappy https://github.com/MDAnalysis/mdanalysis/actions/runs/23625862074/job/68814847710?pr=5344 ?
Please also update CHANGELOG.
Thanks!
FIX: update bin calculation to use ndarray_mean in aggregator of InterRDF and correct InterRDF tests to correctly support multiple frames
Changes made in this Pull Request:
ResultsGroupaggregator inInterRDFto usendarray_meaninstead ofndarray_sumforbins.selsfixture intest_rdf.pyto generate a mock trajectory with multiple frames.test_double_run: Removed the parallel backend parametrization fortest_double_run, restricting it to the serial backend.test_normLLM / 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--5344.org.readthedocs.build/en/5344/