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Fix: #5496 Incorrect InterRDF_s aggregator - #5497
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Documentation build overview
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## develop #5497 +/- ##
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- Coverage 93.88% 93.88% -0.01%
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Files 184 184
Lines 22640 22631 -9
Branches 3217 3215 -2
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- Hits 21256 21247 -9
Misses 920 920
Partials 464 464 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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Fixes #5496
Tests were previously passing because we were only testing for 2 pairs, whereas this issue showed up with 1 pair and 3+ pairs.
The custom aggregator is now much simpler. The previous solution was over-engineered (and wrong), as we only ever have to deal with
list[list[arr, ...], ...]and never anything more deeply nested.Changes made in this Pull Request:
nested_array_sumsums the count arrays pair by pair across workers; it previously returned two arrays, whatever the number of pairs.test_n_pairsfor 1, 2 and 3 pairs on all backendsLLM / 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.