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]
    paths-ignore: ["**/*.md", docs/**]
  pull_request:
    branches: [master]
    paths-ignore: ["**/*.md", docs/**]
  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:
  test:
    # prevent this action from running on forks
    if: github.repository == 'materialsproject/pymatgen'
    strategy:
      fail-fast: false
      matrix:
        # pytest-split automatically distributes work load so parallel jobs finish in similar time
        os: [ubuntu-latest, windows-latest]
        python-version: ["3.8", "3.11"]
        split: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
        # include/exclude is meant to maximize CI coverage of different platforms and python
        # versions while minimizing the total number of jobs. We run all pytest splits with the
        # oldest supported python version (currently 3.8) on windows (seems most likely to surface
        # errors) and with newest version (currently 3.11) on ubuntu (to get complete and speedy
        # coverage on unix). Also sample some splits on macos for all python versions
        exclude:
          - os: windows-latest
            python-version: "3.11"
          - os: ubuntu-latest
            python-version: "3.8"
        include:
          - os: macos-latest
            python-version: "3.8"
            split: 1
          - os: macos-latest
            python-version: "3.9"
            split: 2
          - os: macos-latest
            python-version: "3.10"
            split: 3
          - os: macos-latest
            python-version: "3.11"
            split: 4

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

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

    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: Copy CLIs to bin
        if: runner.os == 'Linux'
        # This is the way to update env variables in a way that persist for the entire job.
        run: |
          sudo cp cmd_line/gulp/Linux_64bit/* /usr/local/bin/
      - name: Install Bader
        if: runner.os == 'Linux'
        run: |
          wget http://theory.cm.utexas.edu/henkelman/code/bader/download/bader_lnx_64.tar.gz
          tar xvzf bader_lnx_64.tar.gz
          sudo mv bader /usr/local/bin/
        continue-on-error: true
      - name: Install Enumlib
        if: runner.os == 'Linux'
        run: |
          git clone --recursive https://github.com/msg-byu/enumlib.git
          cd enumlib/symlib/src
          export F90=gfortran
          make
          cd ../../src
          make enum.x
          sudo mv enum.x /usr/local/bin/
          cd ..
          sudo cp aux_src/makeStr.py /usr/local/bin/
        continue-on-error: true
      - name: Install Packmol
        if: runner.os == 'Linux'
        run: |
          wget -O packmol.tar.gz https://github.com/m3g/packmol/archive/refs/tags/v20.14.2.tar.gz
          tar xvzf packmol.tar.gz
          export F90=gfortran
          cd packmol-20.14.2
          ./configure
          make
          sudo mv packmol /usr/local/bin/
          cd ..
          rm -rf .coverage*
        continue-on-error: true
      - name: Install dependencies
        run: |
          python -m pip install --upgrade pip wheel
          python -m pip install numpy cython packaging
          python -m pip install -e '.[dev,optional]'
      - name: pytest split ${{ matrix.split }}
        # to update the test durations, do pip install pytest-split and run
        # pytest --store-durations --durations-path tests/files/.pytest-split-durations
        # and commit the results (requires pip install pytest-split)
        run: |
          pytest --cov=pymatgen --splits 10 --group ${{ matrix.split }} --durations-path tests/files/.pytest-split-durations tests
      - name: Upload coverage
        # Only upload coverage for ubuntu py3.11 runs.
        if: matrix.os == 'ubuntu-latest' && matrix.python-version == '3.11'
        uses: actions/upload-artifact@v3
        with:
          name: coverage-${{ matrix.split }}
          path: .coverage

  coverage:
    needs: test
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v3
      - name: Download coverage artifacts
        uses: actions/download-artifact@v3
      - name: Combine coverage
        run: |
          pip install coverage[toml]
          find . -name "*.pyc" -delete
          for i in {1..10}; do mv coverage-$i/.coverage .coverage.$i; rm -rf coverage-$i; done
          coverage combine
      - name: Upload coverage reports to Codecov
        uses: codecov/codecov-action@v3
        with:
          token: ${{ secrets.CODECOV_TOKEN }}
          verbose: true

  build_sdist:
    if: github.event_name == 'release' || (github.event_name == 'workflow_dispatch' && inputs.task == 'release')
    needs: test
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v3
      - uses: actions/setup-python@v4
        name: Install Python
        with:
          python-version: "3.10"
      - run: |
          python -m pip install build
          pip install -e .
      - name: Build sdist
        run: python -m build --sdist
      - uses: actions/upload-artifact@v3
        with:
          path: dist/*.tar.gz

  build_wheels:
    if: github.event_name == 'release' || (github.event_name == 'workflow_dispatch' && inputs.task == 'release')
    needs: test
    strategy:
      matrix:
        os: [ubuntu-latest, macos-latest, windows-latest]
        python-version: ["38", "39", "310", "311"]
    runs-on: ${{ matrix.os }}
    steps:
      - uses: actions/checkout@v3
      - name: Build wheels
        uses: pypa/cibuildwheel@v2.16.1
        env:
          CIBW_BUILD: cp${{ matrix.python-version }}-*
      - name: Save artifact
        uses: actions/upload-artifact@v3
        with:
          path: ./wheelhouse/*.whl

  release:
    needs: [build_wheels, build_sdist]
    if: github.event_name == 'release' || (github.event_name == 'workflow_dispatch' && inputs.task == 'release')
    runs-on: ubuntu-latest
    permissions:
      # For pypi trusted publishing
      id-token: write
    steps:
      - name: Set up Python 3.11
        uses: actions/setup-python@v4
        with:
          python-version: 3.11
      - name: Get build artifacts
        uses: actions/download-artifact@v3
        with:
          name: artifact
          path: dist
      - name: Publish to PyPi
        uses: pypa/gh-action-pypi-publish@release/v1
        with:
          skip-existing: true
          verbose: true