AlignTraj Writer kwargs fix

MDAnalysis / mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

https://mdanalysis.org

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AlignTraj Writer kwargs fix #4565

Closed ljwoods2 closed 1 month ago

ljwoods2 commented 2 months ago

Fixes #4564

Changes made in this Pull Request:

Updated AlignTraj's writer constructor to take kwargs
Wrote test in test_align.py using xtc writer with "precision" kwarg

PR Checklist

[x] Tests?
[x] Docs?
[x] CHANGELOG updated?
[x] Issue raised/referenced?

Developers certificate of origin

[x] 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.

📚 Documentation preview 📚: https://mdanalysis--4565.org.readthedocs.build/en/4565/

pep8speaks commented 2 months ago

Hello @ljwoods2! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

In the file package/MDAnalysis/analysis/align.py:

Line 1672:20: W292 no newline at end of file

Comment last updated at 2024-05-26 22:47:41 UTC

github-actions[bot] commented 2 months ago

Linter Bot Results:

Hi @ljwoods2! 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/9246734685/job/25434607268

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

codecov[bot] commented 2 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 93.23%. Comparing base (2c6e21f) to head (405f7e8).

:exclamation: Current head 405f7e8 differs from pull request most recent head 52aaedb

Please upload reports for the commit 52aaedb to get more accurate results.

Additional details and impacted files

```diff @@ Coverage Diff @@ ## develop #4565 +/- ## =========================================== - Coverage 93.64% 93.23% -0.42% =========================================== Files 168 12 -156 Lines 21254 1079 -20175 Branches 3918 0 -3918 =========================================== - Hits 19904 1006 -18898 + Misses 892 73 -819 + Partials 458 0 -458 ```

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ljwoods2 commented 1 month ago

My apologies, I forgot to turn off my autoformatter