Fix and enhance lammps DATAWriter

[nbzy1995]

Fixes #

Changes made in this Pull Request:

• Fix error when convert_units = False in DATAWriter in lammps.py

• Allow DATAWriter in lammps.py to use differnt atom_style

PR Checklist

• [x] Tests?
• [x] Docs?
• [x] CHANGELOG updated?
• [ ] 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.

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📚 Documentation preview 📚: https://mdanalysis--4520.org.readthedocs.build/en/4520/

[pep8speaks]

Hello @nbzy1995! Thanks for opening this PR. We checked the lines you've touched for PEP 8 issues, and found:

• In the file package/MDAnalysis/coordinates/LAMMPS.py:

Line 239:68: W291 trailing whitespace Line 295:80: E501 line too long (88 > 79 characters) Line 302:14: W291 trailing whitespace Line 319:21: E128 continuation line under-indented for visual indent Line 333:14: W291 trailing whitespace Line 391:54: E251 unexpected spaces around keyword / parameter equals Line 391:56: E251 unexpected spaces around keyword / parameter equals Line 397:78: W291 trailing whitespace Line 398:73: W291 trailing whitespace Line 417:53: W291 trailing whitespace

• In the file testsuite/MDAnalysisTests/coordinates/test_lammps.py:

Line 233:52: E251 unexpected spaces around keyword / parameter equals Line 233:54: E251 unexpected spaces around keyword / parameter equals Line 233:61: E261 at least two spaces before inline comment Line 233:80: E501 line too long (93 > 79 characters) Line 235:60: E251 unexpected spaces around keyword / parameter equals Line 235:62: E251 unexpected spaces around keyword / parameter equals Line 238:40: E251 unexpected spaces around keyword / parameter equals Line 238:42: E251 unexpected spaces around keyword / parameter equals

[github-actions[bot]]

Linter Bot Results:

Hi @nbzy1995! 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/8352743717/job/22863306560

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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[bot]]

Codecov Report

Attention: Patch coverage is 70.00000% with 6 lines in your changes missing coverage. Please review.

Project coverage is 93.62%. Comparing base (0582265) to head (416cffe). Report is 44 commits behind head on develop.

Files with missing lines	Patch %	Lines
package/MDAnalysis/coordinates/LAMMPS.py	70.00%	4 Missing and 2 partials :warning:

Additional details and impacted files

@@             Coverage Diff             @@
##           develop    #4520      +/-   ##
===========================================
- Coverage    93.65%   93.62%   -0.04%     
===========================================
  Files          168      180      +12     
  Lines        21215    22306    +1091     
  Branches      3908     3913       +5     
===========================================
+ Hits         19869    20883    +1014     
- Misses         888      965      +77     
  Partials       458      458              

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[orbeckst]

@hmacdope could you please be in charge? This may simply mean closing the PR as stale if there's no reply to your questions and requests.

[hmacdope]

Closing as stale