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Fix: #5496 Incorrect InterRDF_s aggregator - #5497
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BradyAJohnston wants to merge 2 commits into
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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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orbeckst
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Oct 18, 2026
orbeckst
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Minor changes for the tests
- see comments
- given that
rdffixture now contains 3 pairs, the other tests liketest_countshould also look at the new entry in results, just for completeness. Otherwise one reads the tests and wonders why one result was left out.
| # 2 elements in rdf.results.count[1][0] | ||
| # 2 elements in rdf.results.count[1][1] | ||
| assert len(rdf.results.count) == 2 | ||
| assert len(rdf.results.count) == 3 |
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The comments above seem superfluous, given the assert statements below and could be removed; if retained then they should be updated.
Can you add the correspond additional tests for rdf.results.count[2] below for completeness?
| assert np.array_equal(result[1], arr_2 + arr_4) | ||
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| @pytest.mark.parametrize("n_pairs", [1, 2, 3]) |
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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
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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.