publish.yml

name: Publish to PyPi

on:
  release:
    types: [published]
  pull_request: # for testing... to remove...
    types: [ opened, synchronize, reopened ]

jobs:
  build-package:
    runs-on: ubuntu-latest

    steps:
      - uses: actions/checkout@v4

      - name: Set up Python
        uses: actions/setup-python@v4
        with:
          python-version: '3.x'

      - name: Install dependencies
        run: |
          python -m pip install --upgrade pip
          pip install setuptools wheel twine

      - name: Build package
        run: python setup.py sdist bdist_wheel

      - name: Upload package artifact
        uses: actions/upload-artifact@v4
        with:
          name: package
          path: dist

  test-package:
    needs: build-package

    strategy:
      matrix:
        os: [ ubuntu-latest, macos-latest, windows-latest ]
        python-version: [ "3.8", "3.9", "3.10", "3.11" ]

    runs-on: ${{ matrix.os }}

    steps:
      - name: Checkout
        uses: actions/checkout@v4

      - name: Set Up Python ${{ matrix.python-version }}
        uses: actions/setup-python@v4
        with:
          python-version: ${{ matrix.python-version }}

      - name: Download package artifact
        uses: actions/download-artifact@v4
        with:
          name: package
          path: dist

      - name: Install package and dependencies
        run: |
          python -m pip install --upgrade pip
          pip install dist/plams-*.whl
          pip install "dist/.[chem_tools,results]"
          pip install pytest

      - name: Run Unit Tests
        run: |
          pytest unit_tests

  publish-package:
    runs-on: ubuntu-latest

    needs: test-package

    steps:
      - uses: actions/checkout@v4

      - name: Set up Python
        uses: actions/setup-python@v4
        with:
          python-version: '3.x'

      - name: Download package artifact
        uses: actions/download-artifact@v4
        with:
          name: package
          path: dist

      - name: Publish package
        uses: pypa/gh-action-pypi-publish@release/v1
        with:
          password: ${{ secrets.PYPI_TOKEN }}