[dhrubchatterjee16-lang]

Fixes #2764

Changes made in this Pull Request:

• Added data type validation in MDAnalysis.core.topologyattrs._check_dtype invoked by the setter decorator to ensure assigned values match the attribute's expected data type.
• String attributes (AtomStringAttr, ResidueStringAttr, SegmentStringAttr) now reject non-string inputs with a clear TypeError (e.g. atom.name = 1 raises TypeError: name must be a string rather than 'int' object is not iterable, and group assignments like atoms.names = [1, 2] raise TypeError: All values for names must be strings).
• Integer attributes (Resids, Atomids, Resnums, etc.) reject floats and booleans with a TypeError rather than silently truncating or coercing them.
• Numeric/float attributes (Masses, Charges, etc.) reject booleans and non-numeric types while allowing valid integers/floats.
• Added comprehensive unit tests in TestDtypeChecks in MDAnalysisTests.core.test_topologyattrs.
• Updated package/CHANGELOG and package/AUTHORS.

LLM / AI generated code disclosure

LLMs or other AI-powered tools (beyond simple IDE use cases) were used in this contribution: yes

Details of AI usage:

• An AI assistant was used for interactive discussion of the attribute inheritance hierarchy in topologyattrs.py, designing the _check_dtype helper with O(1) NumPy subdtype checks, and designing edge-case unit tests.
• All code, validation logic, and test cases have been personally reviewed, tested, and verified to ensure full adherence to MDAnalysis standards and AI policy.

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!)
• I have read and understand the current AI Policy
• LLM/AI disclosure was updated.

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.

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 93.93%. Comparing base (6cd1f7e) to head (18a64f0).
⚠️ Report is 1 commits behind head on develop.

Additional details and impacted files

@@             Coverage Diff             @@
##           develop    #5513      +/-   ##
===========================================
+ Coverage    93.91%   93.93%   +0.01%     
===========================================
  Files          184      184              
  Lines        22644    22696      +52     
  Branches      3219     3237      +18     
===========================================
+ Hits         21267    21319      +52     
  Misses         917      917              
  Partials       460      460              

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[BradyAJohnston]

I'm blocking this as we currently don't accept AI contributions due to our AI policy. This will likely be changing in the near future. If you do want to continue with it, you'll need to address the coverage and linting issues before we review it then.

[read-the-docs-community]

Documentation build overview

📚 MDAnalysis | 🛠️ Build #35310751 | 📁 Comparing 18a64f0 against latest (0fd2f58)

  🔍 Preview build  

6 files changed · ± 6 modified

± Modified

• index.html
• documentation_pages/version.html
• documentation_pages/analysis/wbridge_analysis.html
• documentation_pages/coordinates/H5MD.html
• documentation_pages/lib/log.html
• _modules/MDAnalysis/core/topologyattrs.html

[dhrubchatterjee16-lang]

Hi @BradyAJohnston,

Thanks for the head-up. I'd definitely like to continue with this and see it through.

I've fixed the formatting with black (set to 79 chars) and added tests for boolean attributes and numpy arrays to cover all the branches. The linter and type checks are passing now.

Please let me know if anything else needs to be adjusted. Thanks!