Allow use-defined precision in XYZWriter

[ChiahsinChu]

Fixes #4775

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

• 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--4771.org.readthedocs.build/en/4771/

[github-actions]

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[IAlibay]

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.

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 86.41%. Comparing base (557f27d) to head (2540e83).
Report is 45 commits behind head on develop.

Additional details and impacted files

@@             Coverage Diff             @@
##           develop    #4771      +/-   ##
===========================================
+ Coverage    86.08%   86.41%   +0.33%     
===========================================
  Files          177      189      +12     
  Lines        21742    22809    +1067     
  Branches      3055     3055              
===========================================
+ Hits         18717    19711     +994     
- Misses        2593     2666      +73     
  Partials       432      432              

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[orbeckst]

@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]

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!

[orbeckst]

@ChiahsinChu do you want to re-open this PR?

[orbeckst]

Overall the PR looks sensible to me.

Can you please cleanup CHANGELOG — we released 2.9.0 a week ago so you have to merge develop into your branch and then add your change notes under 2.9.0, please.

[orbeckst]

Please just fix the small typo in CHANGELOG, otherwise looks good to me.

Thank you for your contribution!!

[orbeckst]

(The test failures are not due to your PR.)

[RMeli]

Thank you @ChiahsinChu. Only RDKit tests are failing, which is a known issue we are working on, and unrelated to this PR.

Stale