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Fix: #5496 Incorrect InterRDF_s aggregator - #5497

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fix-5496

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@BradyAJohnston BradyAJohnston commented Oct 17, 2026 •

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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_sum sums the count arrays pair by pair across workers; it previously returned two arrays, whatever the number of pairs.
  • added test_n_pairs for 1, 2 and 3 pairs on all backends

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LLMs or other AI-powered tools (beyond simple IDE use cases) were used in this contribution: no

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  • Issue raised/referenced?
  • Tests updated/added?
  • Documentation updated/added?
  • package/CHANGELOG file updated?
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I certify that I can submit this code contribution as described in the Developer Certificate of Origin, under the MDAnalysis LICENSE.

@BradyAJohnston BradyAJohnston changed the title Fix 5496 Fix: #5496 Incorrect InterRDF_s aggregator Oct 17, 2026
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codecov Bot commented Oct 17, 2026 •

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 93.88%. Comparing base (94b4461) to head (bc911ae).

Additional details and impacted files
@@             Coverage Diff             @@
##           develop    #5497      +/-   ##
===========================================
- Coverage    93.88%   93.88%   -0.01%     
===========================================
  Files          184      184              
  Lines        22640    22631       -9     
  Branches      3217     3215       -2     
===========================================
- Hits         21256    21247       -9     
  Misses         920      920              
  Partials       464      464              

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InterRDF_s parallel runs give wrong counts for 1 pair of groups and fail for more than 2

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