unimol_tools/.github/workflows/docker.yml at main · deepmodeling/unimol_tools · GitHub

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name: Publish Python Package

on:
  push:
    branches:
    - main
    - actions

jobs:
  unit_tests:
    name: Unit Tests
    runs-on: ubuntu-latest

    steps:
      - uses: actions/checkout@v3

      - uses: actions/setup-python@v4
        with:
          python-version: '3.10'
          cache: 'pip'

      - name: Install test dependencies
        run: |
          python -m pip install --upgrade pip
          pip install -e .
          pip install pytest

      - name: Run unit tests
        run: |
          python -m pytest tests/unit -q

      - name: Run pipeline smoke tests
        run: |
          python -m pytest tests/pipeline -q

  publish_package:
    name: Build and Publish
    runs-on: ubuntu-latest
    needs: unit_tests

    steps:
      - uses: actions/checkout@v3

      - uses: actions/setup-python@v4
        with:
          python-version: '3.10'

      - name: Install build tools
        run: |
          pip install setuptools wheel twine

      - name: Extract version info
        id: version
        run: |
          VERSION=$(python setup.py --version)
          PACKAGE_NAME=$(python setup.py --name)
          echo "version=$VERSION" >> $GITHUB_OUTPUT
          echo "package_name=$PACKAGE_NAME" >> $GITHUB_OUTPUT

      - name: Build package
        env:
          FLASH_ATTENTION_SKIP_CUDA_BUILD: "TRUE"
        run: |
          python setup.py sdist bdist_wheel --dist-dir=dist

      - name: Check if version exists on PyPI
        id: check-pypi
        run: |
          VERSION="${{ steps.version.outputs.version }}"
          PACKAGE="${{ steps.version.outputs.package_name }}"
          EXISTS=$(curl --silent -f https://pypi.org/pypi/${PACKAGE}/${VERSION}/json > /dev/null && echo "yes" || echo "no")
          echo "exists=$EXISTS" >> "$GITHUB_OUTPUT"

      - name: Upload to PyPI
        if: steps.check-pypi.outputs.exists == 'no'
        env:
          TWINE_USERNAME: "__token__"
          TWINE_PASSWORD: ${{ secrets.PYPI_TOKEN }}
        run: |
          twine upload dist/*

      - name: Check if GitHub Release exists
        id: check-release
        env:
          GH_TOKEN: ${{ secrets.GITHUB_TOKEN }}
        run: |
          TAG="v${{ steps.version.outputs.version }}"
          EXISTS=$(gh release view "$TAG" > /dev/null 2>&1 && echo "yes" || echo "no")
          echo "exists=$EXISTS" >> $GITHUB_OUTPUT

      - name: Create GitHub Release
        if: steps.check-release.outputs.exists == 'no'
        env:
          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
        run: |
          gh release create v${{ steps.version.outputs.version }} dist/* \
            --title "Release v${{ steps.version.outputs.version }}" \
            --notes "Automated release from GitHub Actions"

      - name: Debug Info (optional)
        run: |
          echo "Package: ${{ steps.version.outputs.package_name }}"
          echo "Version: ${{ steps.version.outputs.version }}"
          echo "PyPI Exists: ${{ steps.check-pypi.outputs.exists }}"
          echo "GitHub Release Exists: ${{ steps.check-release.outputs.exists }}"