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mark analysis.atomicdistances.AtomicDistances as not parallelizable #4808

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@talagayev talagayev commented Nov 27, 2024

Fixes #4662

Changes made in this Pull Request:

  • atomicdistances.AtomicDistances explicitly marked as not parallelizable
  • Addition of tests to test_atomicdistances.py to assert serial backend

Reason why atomicdistances.AtomicDistances is not parallelizable:

  • Currently Results uses UserDict as input, while atomicdistances.AtomicDistances outputs an numpy.ndarray
    so it would require the modification of the output or modification of Results to make it parallelizable

PR Checklist

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

Developers certificate of origin


📚 Documentation preview 📚: https://mdanalysis--4808.org.readthedocs.build/en/4808/

marking atomidistances as not parallelizable
added to changelog the non paralellization
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pep8speaks commented Nov 27, 2024

Hello @talagayev! 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 2024-11-27 16:16:07 UTC

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codecov bot commented Nov 27, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 93.66%. Comparing base (abc9806) to head (ab86552).

Additional details and impacted files
@@             Coverage Diff             @@
##           develop    #4808      +/-   ##
===========================================
- Coverage    93.68%   93.66%   -0.03%     
===========================================
  Files          177      189      +12     
  Lines        21742    22809    +1067     
  Branches      3055     3055              
===========================================
+ Hits         20368    21363     +995     
- Misses         927     1000      +73     
+ Partials       447      446       -1     

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