Fix incorrect self.atom assignment in SingleFrameReaderBase#5055
Merged
yuxuanzhuang merged 5 commits intoMDAnalysis:developfrom Jun 1, 2025
Merged
Fix incorrect self.atom assignment in SingleFrameReaderBase#5055yuxuanzhuang merged 5 commits intoMDAnalysis:developfrom
yuxuanzhuang merged 5 commits intoMDAnalysis:developfrom
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## develop #5055 +/- ##
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Coverage 93.62% 93.62%
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Files 177 177
Lines 22001 22001
Branches 3114 3114
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Hits 20599 20599
Misses 947 947
Partials 455 455 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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IAlibay
approved these changes
Jun 1, 2025
| * Fixes the benchmark `SimpleRmsBench` in `benchmarks/analysis/rms.py` | ||
| by changing the way weights for RMSD are calculated, instead of | ||
| directly passing them. (Issue #3520, PR #5006) | ||
| * Fix incorrect `self.atom` assignment in SingleFrameReaderBase (Issue #5052, PR #5055) |
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Sorry to be pedantic about this, but could you put this at the top? It's very useful on release to get the chronological order right.
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@yuxuanzhuang please feel free to merge at your leisure once you update the changelog entry. |
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Thanks! |
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Fixes #5052
Changes made in this Pull Request:
SingleFrameReaderBasewhereself.atomwas incorrectly used instead ofself.atomsto store the number of atomsDATAReaderof LAMPMPS of this upstream setting.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--5055.org.readthedocs.build/en/5055/