test.yml

# Runs the complete test suite incl. many external command line dependencies (like Openbabel)
# as well as the pymatgen.ext package. Coverage is computed based on this workflow.
name: Tests

on:
  push:
    branches: [master]
  pull_request:
    branches: [master]
  release:
    types: [published]
  workflow_dispatch:
    inputs:
      task:
        type: choice
        options: [tests, release]
        default: tests
        description: Only run tests or release a new version of pymatgen to PyPI after tests pass.

permissions:
  contents: read

jobs:
  pytest:
    # prevent this action from running on forks
    if: github.repository == 'materialsproject/pymatgen'
    strategy:
      matrix:
        os: [ubuntu-latest, windows-latest]
        python-version: ['3.8']
        # pytest-split automatically distributes work load so parallel jobs finish in similar time
        split: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10]

    runs-on: ${{ matrix.os }}
    continue-on-error: true

    env:
      PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
      MPLBACKEND: Agg # https://github.com/orgs/community/discussions/26434
      PMG_TEST_FILES_DIR: ${{ github.workspace }}/test_files
      GULP_LIB: ${{ github.workspace }}/cmd_line/gulp/Libraries

    steps:
      - uses: actions/checkout@v3
      - name: Set up Python ${{ matrix.python-version }}
        uses: actions/setup-python@v4
        with:
          python-version: ${{ matrix.python-version }}
          cache: pip
          cache-dependency-path: setup.py
      - name: Add CLIs to GITHUB_PATH
        if: runner.os != 'Windows'
        # This is the way to update env variables in a way that persist for the entire job.
        run: |
          for pkg in cmd_line/*;
            do echo "$(pwd)/cmd_line/$pkg/Linux_64bit" >> "$GITHUB_PATH";
          done
      - name: Install dependencies
        run: |
          python -m pip install --upgrade pip wheel
          python -m pip install m3gnet
          python -m pip install -e '.[dev,optional]'
      - name: pytest split ${{ matrix.split }}
        # to update the test durations, run
        # pytest --store-durations --durations-path test_files/.pytest-split-durations
        # and commit the results
        run: |
          pytest --cov=pymatgen --splits 10 --group ${{ matrix.split }} --durations-path test_files/.pytest-split-durations
      - name: Upload coverage
        uses: actions/upload-artifact@v3
        with:
          name: coverage-${{ matrix.split }}
          path: .coverage

  coverage:
    needs: pytest
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v3
      - name: Set up Python 3.10
        uses: actions/setup-python@v4
        with:
          python-version: '3.10'
      - name: Install Coverage
        run: python -m pip install coverage
      - name: Download coverage artifacts
        continue-on-error: true
        uses: actions/download-artifact@v3
      - name: Run coverage
        continue-on-error: true
        run: |
          coverage combine coverage*/.coverage*
          coverage report
          coverage xml
      - name: Coveralls Python
        continue-on-error: true
        uses: AndreMiras/coveralls-python-action@v20201129

  release:
    needs: pytest
    if: github.event_name == 'release' || (github.event_name == 'workflow_dispatch' && inputs.task == 'release')
    strategy:
      matrix:
        os: [macos-latest, windows-latest]
        python-version: ['3.8', '3.9', '3.10']
    runs-on: ${{ matrix.os }}

    steps:
      - uses: actions/checkout@v3
      - name: Set up Python ${{ matrix.python-version }}
        uses: actions/setup-python@v4
        with:
          python-version: ${{ matrix.python-version }}
          cache: pip
          cache-dependency-path: setup.py
      - name: Release
        env:
          TWINE_USERNAME: ${{ secrets.TWINE_USERNAME }}
          TWINE_PASSWORD: ${{ secrets.TWINE_PASSWORD }}
        run: |
          python -m pip install --upgrade pip twine build
          python -m build
          python -m twine upload --skip-existing dist/*.whl dist/*.tar.gz