Remove GSD from optional test dependencies #4707
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* Investigate rdkit issue * Update azure-pipelines.yml * fix numpy 2.0 import block * fix imports
- fix MDAnalysis#4680 - PCA explicitly marked as not parallelizable (at least not with simple split-apply-combine) - add tests - update CHANGELOG
Linter Bot Results:Hi @yuxuanzhuang! Thanks for making this PR. We linted your code and found the following: There are currently no issues detected! 🎉 |
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## develop #4707 +/- ##
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- Coverage 93.87% 93.52% -0.36%
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Files 173 185 +12
Lines 21428 22494 +1066
Branches 3980 3980
===========================================
+ Hits 20116 21038 +922
- Misses 858 1002 +144
Partials 454 454 ☔ View full report in Codecov by Sentry. |
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hmacdope
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Sep 10, 2024
RMeli
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Oct 3, 2024
* Fixed high dimensional GroupBase indexing. * fixed pep8 issues * Removed sanitisation * Fix MDAnalysis#4687 -- rdkit values in azure CI (MDAnalysis#4688) * Investigate rdkit issue * Update azure-pipelines.yml * fix numpy 2.0 import block * fix imports * mark analysis.pca.PCA as not parallelizable (MDAnalysis#4684) - fix MDAnalysis#4680 - PCA explicitly marked as not parallelizable (at least not with simple split-apply-combine) - add tests - update CHANGELOG * disable gsd * disable gsd in azure * reduce timeout and set logical * fix azure * restore timeout to 200 --------- Co-authored-by: Matthew Davies <128810112+MattTDavies@users.noreply.github.com> Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com> Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
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Fixes #4209
Changes made in this Pull Request:
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📚 Documentation preview 📚: https://mdanalysis--4707.org.readthedocs.build/en/4707/