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Parallelizes MDAnalysis.analysis.msd
#4896
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Hello @tanishy7777! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found: There are currently no PEP 8 issues detected in this Pull Request. Cheers! 🍻 Comment last updated at 2025-01-20 21:03:12 UTC |
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## develop #4896 +/- ##
===========================================
- Coverage 93.65% 93.63% -0.02%
===========================================
Files 177 189 +12
Lines 21795 22876 +1081
Branches 3067 3067
===========================================
+ Hits 20413 21421 +1008
- Misses 931 1004 +73
Partials 451 451 ☔ View full report in Codecov by Sentry. |
Thanks for your work. I'm currently quite busy, so might not be able to review in the next few days. Please be patient. |
@talagayev / @marinegor can you have a look at this PR, please? |
Fixes #4676
Changes made in this Pull Request:
split-apply-combine
technique to parallelize theMDAnalysis.analysis.msd.EinsteinMSD
testsuite/analysis/conftest.py
, analogous with existing onesclient_EinsteinMSD
, fixtures to all tests using intestsuite/MDAnalysisTests/analysis/test_msd.py
, and modified the wayrun()
method is called torun(**client_EinsteinMSD)
PR Checklist
Developers certificate of origin
📚 Documentation preview 📚: https://mdanalysis--4896.org.readthedocs.build/en/4896/