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Switch back to using pyproject.toml to build #169

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Switch back to using pyproject.toml to build #169

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mattwthompson
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Fixes #168

Changes made in this Pull Request:

  • Move setup.py build config to pyproject.toml
  • Move a few simple config settings to pyproject.toml
  • Remove LGTM config, since it appears to not be used

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

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codecov-commenter commented Dec 17, 2024 •
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Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 87.10%. Comparing base (b4ee21b) to head (ed1fd45).

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@mattwthompson mattwthompson marked this pull request as ready for review January 2, 2025 18:20
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It's hard for me to reason through the failing tests - the package appears to build fine when used in the conventional CI so it's weird that it's not working in the "build from X" workflows

lilyminium
lilyminium requested changes Jan 13, 2025
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@lilyminium lilyminium left a comment •
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Not sure what's going on with the conda build at the moment, since the conda test should be building from an environment file but is erroring on a lack of pytorch -- I'll kick the test again.

.github/workflows/gh-ci.yaml Outdated Show resolved Hide resolved
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Check is now failing due to pypa/setuptools#2522 where the tarball is now created with underscores instead of hyphens. I think that this should have been correct behaviour overall, although it is slightly disconcerting to have the name set to openff-nagl and the tarball be openff_nagl.

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@lilyminium lilyminium lilyminium requested changes

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Switch to pyproject.toml
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@mattwthompson @codecov-commenter @lilyminium