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Allow use-defined precision in XYZWriter #4771

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ChiahsinChu
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@ChiahsinChu ChiahsinChu commented Oct 29, 2024

Changes made in this Pull Request:

  • add precision for XYZWriter
  • UT for new feature

PR Checklist

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

Developers certificate of origin


📚 Documentation preview 📚: https://mdanalysis--4771.org.readthedocs.build/en/4771/

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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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@IAlibay IAlibay left a comment

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Following up from discord, could you please open up an issue to discuss what you are trying to achieve here please? The ASE import cannot happen unfortunately.

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codecov bot commented Oct 29, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 93.63%. Comparing base (e776f12) to head (de76d90).

Additional details and impacted files
@@             Coverage Diff             @@
##           develop    #4771      +/-   ##
===========================================
- Coverage    93.66%   93.63%   -0.03%     
===========================================
  Files          177      189      +12     
  Lines        21726    22793    +1067     
  Branches      3052     3052              
===========================================
+ Hits         20349    21343     +994     
- Misses         930     1003      +73     
  Partials       447      447              

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@orbeckst
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@ChiahsinChu thank you for your contribution. Could you please open an issue that requests the feature that this PR is adding, namely "setting output precision for XYZ Writer"? Before commenting on the implementation in a PR we first need to decide if the requested feature should be added. In the issue provide support in favor of this feature, e.g., documentation for feature specification, description of need etc.

Thank you!

@orbeckst
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I am asking for an issue because the issue #4772 that you linked does not seem to have anything to do with the content of this PR. Having separate issues for separate features is a good thing!

@ChiahsinChu ChiahsinChu changed the title New features for XYZWriter Allow use-defined precision in XYZWriter Oct 31, 2024
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3 participants