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Fix: #5494: Incorrect reduction in multiprocessing eigenvectors - #5495
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BradyAJohnston merged 8 commits intoOct 17, 2026
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BradyAJohnston
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## develop #5495 +/- ##
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+ Coverage 93.87% 93.88% +0.01%
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Files 184 184
Lines 22645 22640 -5
Branches 3220 3217 -3
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- Hits 21257 21256 -1
+ Misses 923 920 -3
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orbeckst
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Oct 16, 2026
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Add a CHANGELOG entry for a fix, please. Note that this produced wrong output silently.
orbeckst
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Oct 16, 2026
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Fixes #5494
Previously the
results.eigenvectorswere being reduced from multiple workers withnp.hstack. This meant that the results from multiple time frames were being incorrectly reduced horizontally instead of stacked verically for multiple frames per worker. This was silently happening if the number of frames was evenly split between workers, but failed if the split was uneven and the frames were unable to be horizontally aggregated because of the different number of rows in their returned results.Changes made in this Pull Request:
Change the aggregator to properly use
np.vstackinstead ofnp.hstack.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.