pytest.yml

name: pytest

on:
  push:
    branches:
      - "develop"
      - "master"
  pull_request:
    branches:
      - "*"
  schedule:
    # Nightly tests (on master)
    - cron: "0 0 * * *"

defaults:
  run:
    # conda setup requires this special shell
    shell: bash -l {0}

jobs:
  test:
    name: Test ${{ matrix.os }}-${{ matrix.python-version }}-${{ matrix.chemlib }}-${{ matrix.graphlib }}
    runs-on: ${{ matrix.os }}
    strategy:
      matrix:
        os: [macOS-latest, ubuntu-latest, windows-latest]
        python-version: ["3.9", "3.10", "3.11", "3.12"]
        chemlib: [obabel, rdkit]
        graphlib: [nogt, all]
        exclude:
          # graph-tool does not work on Windows
          - {os: "windows-latest", graphlib: "all"}
          # Don't run without graph-tool on Ubuntu and macOS
          - {os: "ubuntu-latest", graphlib: "nogt"}
          - {os: "macOS-latest", graphlib: "nogt"}
        include:
          - {os: "macOS-14", graphlib: "all", chemlib: "obabel", python-version: "3.12"}
          - {os: "macOS-14", graphlib: "all", chemlib: "rdkit", python-version: "3.12"}

    steps:
    - uses: actions/checkout@v4

    - name: Info
      shell: bash
      run: |
        uname -a
        df -h
        ulimit -a

    - uses: conda-incubator/setup-miniconda@v3
      with:
        python-version: ${{ matrix.python-version }}
        environment-file: devtools/conda-envs/spyrmsd-test-${{ matrix.chemlib }}-${{ matrix.graphlib }}.yaml
        miniforge-version: "latest"
        activate-environment: spyrmsd
        miniforge-variant: Mambaforge
        use-mamba: true
        auto-update-conda: true
        auto-activate-base: false
        show-channel-urls: true

    - name: Install
      run: |
        python -m pip install . --no-deps
        mamba info
        mamba list

    - name: Test
      run: |
        pytest -v --benchmark --cov=spyrmsd --cov-report=xml --color=yes tests/

    - name: CodeCov
      uses: codecov/codecov-action@v4
      with:
        file: ./coverage.xml
        flags: unittests
        name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}-${{ matrix.chemlib }}-${{ matrix.graphlib }}