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
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+ Hits 20053 21045 +992
- Misses 904 976 +72
+ Partials 464 463 -1 ☔ View full report in Codecov by Sentry. 🚨 Try these New Features:
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IAlibay
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tylerjereddy
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Aug 25, 2024
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I squash-merged, assuming that's still the MDA convention. |
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Many thanks @IAlibay and @tylerjereddy !! |
yuxuanzhuang
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Sep 9, 2024
* Investigate rdkit issue * Update azure-pipelines.yml * fix numpy 2.0 import block * fix imports
hmacdope
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Sep 10, 2024
* 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 <128810112+MattTDavies@users.noreply.github.com> Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com> Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
RMeli
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Oct 3, 2024
* Investigate rdkit issue * Update azure-pipelines.yml * fix numpy 2.0 import block * fix imports
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 #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/