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ci: add GitHub Actions for matrix testing and PyPI releases#45

Merged
DFrolova merged 6 commits into
LigandPro:mainfrom
SergeiNikolenko:ci-cd-pypi-upstream
Apr 3, 2026
Merged

ci: add GitHub Actions for matrix testing and PyPI releases#45
DFrolova merged 6 commits into
LigandPro:mainfrom
SergeiNikolenko:ci-cd-pypi-upstream

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@SergeiNikolenko SergeiNikolenko commented Mar 30, 2026

Summary

  • add CI workflows for Ruff, package smoke checks, and pytest across Python 3.11-3.13
  • add release workflows for automatic PyPI publishing on successful main CI and a manual publish fallback
  • publish to PyPI via repository secret PYPI_API_TOKEN
  • add package metadata for PyPI and keep pyproject.toml version aligned with matcha/__version__.py
  • drop unused hydra-core from direct runtime dependencies
  • document the CI/CD design in docs/superpowers/specs/2026-03-30-matcha-ci-cd-design.md

Notes

  • I re-checked Python 3.10 while continuing this branch; it is still not viable for the published package because numpy>=2.3.5 currently requires Python >=3.11
  • GitHub environment pypi has been created in LigandPro/Matcha
  • PyPI publishing now uses the environment secret PYPI_API_TOKEN

Local checks

  • uv sync --extra test
  • uv run python -c "import matcha; from matcha.__version__ import __version__; print(__version__)"
  • uv run matcha --help
  • uv run pytest tests/test_multigpu_cmd_build.py -q
  • uv build
  • uvx twine check dist/*
  • workflow YAML parse check

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