Responsive redesign #264
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| name: CI | |
| on: | |
| push: | |
| branches: | |
| - master | |
| pull_request: | |
| branches: | |
| - "*" | |
| workflow_dispatch: | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| concurrency: | |
| group: ${{ github.ref }}-${{ github.head_ref }}" | |
| cancel-in-progress: true | |
| jobs: | |
| tests: | |
| name: ${{ matrix.label }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| include: | |
| - label: CI-old | |
| os: ubuntu-latest | |
| python-version: 3.8 | |
| extra_dependencies: "rdkit==2020.03.1 boost-cpp=1.72.0=h359cf19_6" | |
| - label: CI-edge | |
| os: ubuntu-latest | |
| python-version: "3.10" | |
| extra_dependencies: "rdkit" | |
| - label: CI-py3.8-rdkit2022 | |
| os: ubuntu-latest | |
| python-version: 3.8 | |
| extra_dependencies: "rdkit==2022.03.1" | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Install node | |
| uses: actions/setup-node@v3 | |
| with: | |
| node-version: "12.x" | |
| cache: "npm" | |
| - name: Install Firefox | |
| uses: browser-actions/setup-firefox@latest | |
| - run: firefox --version | |
| - name: Prepare Selenium | |
| uses: browser-actions/setup-geckodriver@latest | |
| with: | |
| geckodriver-version: "0.32.0" | |
| - run: geckodriver --version | |
| - name: Cache conda | |
| uses: actions/cache@v3 | |
| env: | |
| CACHE_NUMBER: 0 | |
| with: | |
| path: ~/conda_pkgs_dir | |
| key: | |
| conda-${{ hashFiles('environment.yml') }}-${{ matrix.label }}-${{ env.CACHE_NUMBER }} | |
| - name: Cache pip | |
| uses: actions/cache@v3 | |
| with: | |
| path: ~/.cache/pip | |
| key: pip-${{ hashFiles('setup.cfg') }} | |
| restore-keys: pip- | |
| - name: Setup Conda | |
| uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| environment-file: environment.yml | |
| use-only-tar-bz2: true | |
| miniforge-variant: Mambaforge | |
| miniforge-version: latest | |
| use-mamba: true | |
| - name: Check conda and pip | |
| run: | | |
| which python | |
| python --version | |
| pip --version | |
| conda --version | |
| mamba --version | |
| - name: Install remaining conda dependencies | |
| run: | | |
| mamba install ${{ matrix.extra_dependencies }} | |
| mamba list | |
| - name: Install package through pip | |
| run: | | |
| pip install .[tests,build] | |
| pip list | |
| - name: Run tests | |
| run: | | |
| pytest --color=yes --disable-pytest-warnings \ | |
| --cov=mols2grid --cov-report=xml \ | |
| tests/ -m "not webdriver" | |
| - name: Run webdriver tests | |
| uses: nick-fields/retry@v2 | |
| with: | |
| timeout_seconds: 340 | |
| max_attempts: 5 | |
| retry_on: timeout | |
| shell: bash | |
| command: | | |
| source /usr/share/miniconda/etc/profile.d/conda.sh | |
| conda activate /usr/share/miniconda3/envs/test | |
| pytest --color=yes --disable-pytest-warnings \ | |
| --cov=mols2grid --cov-report=xml --cov-append \ | |
| tests/ -m "webdriver" | |
| - name: Measure tests coverage | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| files: ./coverage.xml | |
| fail_ci_if_error: true | |
| verbose: true | |
| - name: Prepare for build | |
| run: | | |
| pip uninstall -y mols2grid | |
| python -m build . | |
| echo "$SCRIPT" > test_install.py | |
| cat test_install.py | |
| env: | |
| SCRIPT: | | |
| import mols2grid as mg | |
| from rdkit import RDConfig | |
| sdf = f"{RDConfig.RDDocsDir}/Book/data/solubility.test.sdf" | |
| mg.save(sdf, output="/dev/null") | |
| - name: Test tar.gz build | |
| run: | | |
| pip install dist/mols2grid-*.tar.gz | |
| python test_install.py | |
| pip uninstall -y mols2grid | |
| - name: Test wheel build | |
| run: | | |
| pip install dist/mols2grid-*.whl | |
| python test_install.py |