test.yml

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

on:
  push:
    branches: [master]
    paths-ignore: ["**/*.md", docs/**]
  pull_request:
    branches: [master]
    paths-ignore: ["**/*.md", docs/**]
  workflow_dispatch:
  workflow_call: # make this workflow reusable by release.yml

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: ["3.9", "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 3.9) 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). We ignore mac-os, which is assumed to be similar to ubuntu.
        exclude:
          - os: windows-latest
            python-version: "3.11"
          - os: ubuntu-latest
            python-version: "3.9"

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

    env:
      PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
      GULP_LIB: ${{ github.workspace }}/cmd_line/gulp/Libraries
      PMG_VASP_PSP_DIR: ${{ github.workspace }}/tests/files

    steps:
      - name: Check out repo
        uses: actions/checkout@v4

      - name: Set up Python ${{ matrix.python-version }}
        uses: actions/setup-python@v5
        with:
          python-version: ${{ matrix.python-version }}
          cache: pip
          cache-dependency-path: setup.py

      - name: Install uv
        run: pip install uv

      - name: Copy GULP to bin
        if: matrix.os == 'ubuntu-latest'
        run: |
          sudo cp cmd_line/gulp/Linux_64bit/* /usr/local/bin/

      - name: Install Bader
        if: matrix.os == 'ubuntu-latest'
        run: |
          wget https://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 # This is not critical to succeed.

      - name: Install Enumlib
        if: matrix.os == 'ubuntu-latest'
        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 # This is not critical to succeed.

      - name: Install Packmol
        if: matrix.os == 'ubuntu-latest'
        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 ..
        continue-on-error: true # This is not critical to succeed.

      - name: Install dependencies
        run: |
          uv pip install numpy cython --system

          uv pip install -e '.[dev,optional]' --system

          # TODO remove next line installing ase from main branch when FrechetCellFilter is released
          uv pip install --upgrade 'ase@git+https://gitlab.com/ase/ase' --system

      - name: pytest split ${{ matrix.split }}
        run: |
          pytest --splits 10 --group ${{ matrix.split }} --durations-path tests/files/.pytest-split-durations tests