test.yml

name: "Test"

on:
  push:
    branches:
      - main
    paths-ignore:
    - "docs/**"
    - "README.md"
    - "LICENSE"
    - ".gitignore"

  pull_request:
    branches:
      - main
    paths-ignore:
    - "docs/**"
    - "README.md"
    - "LICENSE"
    - ".gitignore"


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

    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest]
        python-version: ["3.10", "3.11"]
        torch-version: [2.0.1]
        include:
          - torch-version: 2.0.1

    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"

      - name: Install PyTorch ${{ matrix.torch-version }}+cpu
        run: |
          pip install --upgrade pip setuptools wheel
          pip install torch==${{ matrix.torch-version}} --extra-index-url https://download.pytorch.org/whl/cpu
          pip install torch-scatter -f https://data.pyg.org/whl/torch-${{ matrix.torch-version }}+cpu.html
          pip install torch-sparse -f https://data.pyg.org/whl/torch-${{ matrix.torch-version }}+cpu.html
      - name: Install molsets and TopoNetX (before fixes)
        run: |
          pip install rdkit
          pip install Cython
          pip install pomegranate
          pip install git+https://github.com/molecularsets/moses.git
          pip install git+https://github.com/pyt-team/TopoNetX.git@a389bd8bb11c731bb98d79da8392e3396ea9db8c
      - name: Fix moses and TopoNetX
        run: |
          python ./.github/workflows/apply_fixes.py
      - name: Install requirements
        run: |
          pip install -r requirements.txt
      - name: Run tests [pytest]
        run: |
          pytest tests/ --cov --cov-report=xml:coverage.xml -W ignore::DeprecationWarning
      - name: Upload coverage
        uses: codecov/codecov-action@v3
        with:
          token: ${{ secrets.CODECOV_TOKEN }}
          file: coverage.xml
          fail_ci_if_error: false