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Fix #4687 -- rdkit values in azure CI #4688
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Linter Bot Results:Hi @IAlibay! 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 #4688 +/- ##
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- Coverage 93.61% 93.59% -0.02%
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Files 173 185 +12
Lines 21421 22484 +1063
Branches 3979 3978 -1
===========================================
+ Hits 20053 21045 +992
- Misses 904 976 +72
+ Partials 464 463 -1 ☔ View full report in Codecov by Sentry. |
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This seems obviously correct and brings us back to all-green CI, modulo the usual codecov shenanigans.
I don't think we need a release note for restoring support for a transitive NumPy 2 dependency.
I squash-merged, assuming that's still the MDA convention. |
Many thanks @IAlibay and @tylerjereddy !! |
* Investigate rdkit issue * Update azure-pipelines.yml * fix numpy 2.0 import block * fix imports
* Fixed high dimensional GroupBase indexing. * fixed pep8 issues * Removed sanitisation * Fix #4687 -- rdkit values in azure CI (#4688) * Investigate rdkit issue * Update azure-pipelines.yml * fix numpy 2.0 import block * fix imports * mark analysis.pca.PCA as not parallelizable (#4684) - fix #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 <[email protected]> Co-authored-by: Irfan Alibay <[email protected]> Co-authored-by: Oliver Beckstein <[email protected]>
Fixes #4687
It seems like this is not an azure-specific failure, but rather a leftover from the numpy 2.0 migration.
📚 Documentation preview 📚: https://mdanalysis--4688.org.readthedocs.build/en/4688/