Implementation of Parallelization to analysis.bat

[talagayev]

Fixes #4663

Changes made in this Pull Request:

• parallelization of the class BAT in analysis.bat.py
• addition of parallelization tests (including fixtures in analysis/conftest.py)
• update of CHANGELOG

PR Checklist

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

Developers certificate of origin

• I certify that this contribution is covered by the LGPLv2.1+ license as defined in our LICENSE and adheres to the Developer Certificate of Origin.

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📚 Documentation preview 📚: https://mdanalysis--4693.org.readthedocs.build/en/4693/

[pep8speaks]

Hello @talagayev! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

• In the file package/MDAnalysis/analysis/bat.py:

Line 257:80: W291 trailing whitespace
Line 258:78: W291 trailing whitespace
Line 263:1: W293 blank line contains whitespace
Line 277:1: W293 blank line contains whitespace

• In the file testsuite/MDAnalysisTests/analysis/conftest.py:

Line 98:1: W293 blank line contains whitespace
Line 101:3: E111 indentation is not a multiple of four
Line 101:23: W292 no newline at end of file

• In the file testsuite/MDAnalysisTests/analysis/test_bat.py:

Line 77:80: E501 line too long (83 > 79 characters)

Comment last updated at 2024-09-09 19:35:14 UTC

[github-actions]

Linter Bot Results:

Hi @talagayev! Thanks for making this PR. We linted your code and found the following:

Some issues were found with the formatting of your code.

Code Location	Outcome
main package	⚠️ Possible failure
testsuite	⚠️ Possible failure

Please have a look at the darker-main-code and darker-test-code steps here for more details: https://github.com/MDAnalysis/mdanalysis/actions/runs/10780024172/job/29894829558

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Please note: The black linter is purely informational, you can safely ignore these outcomes if there are no flake8 failures!

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 93.87%. Comparing base (b3208b3) to head (f55c494).
Report is 2 commits behind head on develop.

Additional details and impacted files

@@           Coverage Diff            @@
##           develop    #4693   +/-   ##
========================================
  Coverage    93.87%   93.87%           
========================================
  Files          173      173           
  Lines        21428    21434    +6     
  Branches      3980     3981    +1     
========================================
+ Hits         20116    20122    +6     
  Misses         858      858           
  Partials       454      454           

☔ View full report in Codecov by Sentry.
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[hmacdope]

LGTM @talagayev!

[talagayev]

LGTM @talagayev!

Perfect :)

[hmacdope]

Just need to fix conflicts.

[talagayev]

Just need to fix conflicts.

Done :)

[orbeckst]

Please also add a versionchanged, can copy from gnm. Thanks.

[talagayev]

Please also add a versionchanged, can copy from gnm. Thanks.

Added the versionchanged in the BAT class, will resolve now the conflicts :)

[hmacdope]

@orbeckst can you re-review here?

[orbeckst]

Thanks @talagayev !

[talagayev]

Thanks @talagayev !

Happy to help :)