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Address quality stewardship issues#26

Merged
newtontech merged 1 commit into
mainfrom
codex/implement-quality-issues
Jun 7, 2026
Merged

Address quality stewardship issues#26
newtontech merged 1 commit into
mainfrom
codex/implement-quality-issues

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@newtontech
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Summary

  • add a shared BaseWavefunctionAnalysis interface and adopt it in orbital/fuzzy analyzers
  • centralize element symbol lookup and remove repeated parser lookup tables
  • simplify parser detection, VASP support declarations, overlap type lookup, and bond-order atom-pair loops
  • replace noisy parser/core debug prints with logging and remove unused placeholder modules
  • add quality reports plus reference validation coverage for five molecules

Issues

Closes #8
Closes #9
Closes #10
Closes #11
Closes #12
Closes #13
Closes #14
Closes #15
Closes #16
Closes #17
Closes #18
Closes #19

Verification

  • uv run --group dev pytest tests/quality/test_quality_refactors.py tests/validation/test_reference_molecule_framework.py --no-cov -> 11 passed
  • uv run --group dev pytest tests/analysis/test_bonding.py tests/analysis/test_population.py tests/math/test_density.py --no-cov -> 109 passed, 16 skipped for missing external example files
  • uv run --group dev pytest --no-cov -> 482 passed, 43 skipped for missing optional fixtures/integration flags
  • git diff --check -> clean
  • docs presence check from workflow -> clean
  • critical flake8 check from workflow -> clean

Notes

  • Full-project Black/isort checks still report pre-existing formatting drift across many untouched files. The CI workflow treats these formatter/import checks as advisory (|| true / continue-on-error), and changed files were formatted with Black.

@github-actions
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github-actions Bot commented Jun 7, 2026

🤖 Hi @newtontech, I've received your request, and I'm working on it now! You can track my progress in the logs for more details.

@newtontech newtontech merged commit 4d4caaf into main Jun 7, 2026
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@newtontech newtontech deleted the codex/implement-quality-issues branch June 7, 2026 09:12
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