Improve Tanimoto #115
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| 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 | |