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Parallelizes MDAnalysis.analysis.msd #4896

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@tanishy7777 tanishy7777 commented Jan 20, 2025

Fixes #4676

Changes made in this Pull Request:

  • Added the split-apply-combine technique to parallelize the MDAnalysis.analysis.msd.EinsteinMSD
  • Added boilerplate fixture(s) to testsuite/analysis/conftest.py, analogous with existing ones
  • Added a client_EinsteinMSD, fixtures to all tests using in testsuite/MDAnalysisTests/analysis/test_msd.py, and modified the way run() method is called to run(**client_EinsteinMSD)

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

Developers certificate of origin


📚 Documentation preview 📚: https://mdanalysis--4896.org.readthedocs.build/en/4896/

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pep8speaks commented Jan 20, 2025

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

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codecov bot commented Jan 20, 2025

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 93.63%. Comparing base (6842fd7) to head (18a2e51).

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              

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MDAnalysis.analysis.msd: Implement parallelization or mark as unparallelizable
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