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Bump CI actions and lint hooks, plus small correctness fixes - #625

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CompRhys merged 1 commit into
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chore/ci-lint-updates
Oct 25, 2026
Merged

CompRhys merged 1 commit into
mainfrom
chore/ci-lint-updates

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@abhijeetgangan

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Summary

  • Bump GitHub Actions to checkout v6, setup-python v6, setup-uv v8.2.0, upload-pages-artifact v5, deploy-pages v5, stale v10, codecov-action v7 and prek-action v2; setup-uv is pinned exactly because v8 no longer publishes an @v8 tag.
  • Bump ruff to 0.17.1, drop its target-version in favour of requires-python, and ignore CPY001 and PLR0917.
  • Bump codespell to 2.4.3 and markdownlint-cli to 0.49.1, and run the pre-commit-hooks checks as prek builtin hooks.
  • Keep ty at 0.0.48: 0.0.90 skips [tool.ty.overrides] for files with PEP 723 script headers and fails on examples/ and docs/.
  • SimState raises a ValueError for descending, interleaved or gapped system_idx; descending indices used to pass silently and the others raised a RuntimeError.
  • calc_kT, calc_kinetic_energy and the cell-filter masses sum per system with index_add, so they no longer assume atoms are sorted by system.
  • HeatFluxAutoCorrelation runs the model once per update instead of twice.
  • Typing tidy-ups: deduplicated __all__, Self | None return types, a generic CorrelationCalculator, keyword cutoff= for vesin, and simpler truncate and load_states checks.

Checklist

Before a pull request can be merged, the following items must be checked:

  • Doc strings have been added in the Google docstring format.
  • Run ruff on your code.
  • Tests have been added for any new functionality or bug fixes.

@CompRhys
CompRhys merged commit e2cffe8 into main Oct 25, 2026
62 of 64 checks passed
@CompRhys
CompRhys deleted the chore/ci-lint-updates branch October 25, 2026 16:22
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