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Update NCDF Reader to read .ncrst Restart Files #5031

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@jeremyleung521 jeremyleung521 commented Apr 17, 2025

Fixes #5030

Changes made in this Pull Request:

  • Updated NCDF Reader to read Amber .ncrst restart files
  • Added tests to verify that the ncrst file is readed correctly. The test file I used is created from a .nc file already present in MDAnalysisTest
  • Noticed @jpkrowe did not add himself to the changelog, so also added him here.

PR Checklist

  • Issue raised/referenced?
  • Tests updated/added?
  • Documentation updated/added?
  • package/CHANGELOG file updated?
  • Is your name in package/AUTHORS? (If it is not, add it!)

Developers Certificate of Origin

I certify that I can submit this code contribution as described in the Developer Certificate of Origin, under the MDAnalysis LICENSE.


📚 Documentation preview 📚: https://mdanalysis--5031.org.readthedocs.build/en/5031/

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Hello there first time contributor! Welcome to the MDAnalysis community! We ask that all contributors abide by our Code of Conduct and that first time contributors introduce themselves on GitHub Discussions so we can get to know you. You can learn more about participating here. Please also add yourself to package/AUTHORS as part of this PR.

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codecov bot commented Apr 17, 2025

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 93.62%. Comparing base (af9848b) to head (eb7ba03).

Additional details and impacted files
@@           Coverage Diff            @@
##           develop    #5031   +/-   ##
========================================
  Coverage    93.62%   93.62%           
========================================
  Files          177      177           
  Lines        21995    22004    +9     
  Branches      3112     3115    +3     
========================================
+ Hits         20593    20602    +9     
  Misses         947      947           
  Partials       455      455           

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@jpkrowe
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jpkrowe commented Apr 19, 2025

Thanks for adding my name. I didn't notice that I hadn't added it!

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Support for Amber NetCDF Restart Files (.ncrst)
3 participants