Merge pull request #20 from florian-huber/update_python_and_dependencies #122
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| name: CI Build | |
| on: | |
| push: | |
| pull_request: | |
| types: [opened, reopened] | |
| workflow_dispatch: | |
| inputs: | |
| tag: | |
| description: Tag for manually running CI Build workflow | |
| required: False | |
| default: '' | |
| jobs: | |
| first_check: | |
| name: first code check / python-3.8 / ubuntu-latest | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python 3.9 | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: 3.9 | |
| - name: Python info | |
| run: | | |
| which python | |
| python --version | |
| - name: Build package and create dev environment | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install -e .[dev] | |
| - name: Show pip list | |
| run: | | |
| pip list | |
| - name: Test with coverage | |
| run: | | |
| pytest --cov --cov-report term --cov-report xml --junitxml=xunit-result.xml | |
| - name: Correct coverage paths | |
| run: sed -i "s+$PWD/++g" coverage.xml | |
| - name: Check style against standards using prospector | |
| shell: bash -l {0} | |
| run: prospector -o grouped -o pylint:pylint-report.txt | |
| - name: Check whether import statements are used consistently | |
| run: isort . --check-only --diff | |
| build_pypi: | |
| name: Test pypi build | |
| runs-on: ubuntu-latest | |
| needs: first_check | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python 3.9 | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: 3.9 | |
| - name: Python info | |
| run: | | |
| which python | |
| python --version | |
| - name: Install dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| - name: Build package | |
| run: | | |
| pip install wheel twine | |
| python setup.py sdist bdist_wheel | |
| - name: Test package | |
| run: | | |
| python -m twine check dist/* | |
| - name: Show pip list | |
| run: | | |
| pip list | |
| - name: Install development dependencies | |
| run: | | |
| pip install -e .[dev] | |
| - name: Show pip list again | |
| run: | | |
| pip list | |
| - name: Run tests | |
| run: | | |
| pytest | |
| - name: Show environment variables | |
| shell: bash -l {0} | |
| run: | | |
| env | sort | |
| test_dev: | |
| name: test dev environment / python-${{ matrix.python-version }} / ${{ matrix.os }} | |
| runs-on: ${{ matrix.os }} | |
| needs: first_check | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: ['ubuntu-latest', 'macos-latest', 'windows-latest'] | |
| python-version: ['3.8', '3.9', '3.10', '3.11'] | |
| exclude: | |
| - os: ubuntu-latest | |
| python-version: 3.9 | |
| steps: | |
| - uses: actions/checkout@v2 | |
| with: | |
| fetch-depth: "0" | |
| - name: Create conda environment | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| auto-update-conda: true | |
| python-version: ${{ matrix.python-version }} | |
| - name: Show conda config | |
| shell: bash -l {0} | |
| run: | | |
| conda info | |
| conda list | |
| conda config --show-sources | |
| conda config --show | |
| conda env list | |
| - name: Python info | |
| shell: bash -l {0} | |
| run: | | |
| which python | |
| python --version | |
| - name: Show environment variables | |
| shell: bash -l {0} | |
| run: | | |
| env | sort | |
| - name: Install conda dependencies | |
| shell: bash -l {0} | |
| run: | | |
| conda install -c conda-forge rdkit | |
| - name: Install dev dependencies | |
| shell: bash -l {0} | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install -e .[dev] | |
| - name: Show pip list | |
| shell: bash -l {0} | |
| run: pip list | |
| - name: Run tests | |
| shell: bash -l {0} | |
| run: pytest |