Update visualisation of molecules to 2D #222
Workflow file for this run
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| name: "CI" | |
| on: | |
| pull_request: | |
| branches: | |
| - main | |
| push: | |
| branches: | |
| - main | |
| concurrency: | |
| group: "${{ github.workflow }}-${{ github.ref }}" | |
| cancel-in-progress: true | |
| defaults: | |
| run: | |
| shell: bash -leo pipefail {0} | |
| jobs: | |
| tests: | |
| runs-on: ${{ matrix.OS }}-latest | |
| name: "tests" | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: ['ubuntu',] | |
| python-version: | |
| - "3.9" | |
| - "3.10" | |
| - "3.11" | |
| include: | |
| - os: 'macos' | |
| python-version: "3.11" | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Get current date | |
| id: date | |
| run: echo "date=$(date +%Y-%m-%d)" >> "${GITHUB_OUTPUT}" | |
| - uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: environment.yml | |
| environment-name: konnektor | |
| cache-environment: true | |
| cache-downloads: true | |
| cache-environment-key: environment-${{ steps.date.outputs.date }} | |
| cache-downloads-key: downloads-${{ steps.date.outputs.date }} | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: "Install" | |
| run: pip install --no-deps -e . | |
| - name: "Test imports" | |
| run: | | |
| # if we add more to this, consider changing to for + env vars | |
| python -Ic "import konnektor" | |
| - name: "Environment Information" | |
| run: | | |
| micromamba info | |
| micromamba list | |
| - name: "Run tests" | |
| run: | | |
| pytest -n auto -v --cov=konnektor --cov-report=xml --ignore=dev | |
| - name: "Test Notebooks" | |
| run: | | |
| # another dep I don't want to include in the env | |
| pip install --no-deps git+https://github.com/OpenFreeEnergy/kartograf.git | |
| # Only need to test the notebook(s) in examples/ | |
| pytest -v --nbval-lax examples/ | |
| - name: codecov | |
| if: ${{ github.repository == 'OpenFreeEnergy/konnektor' && github.event != 'schedule'}} | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| file: ./coverage.xml | |
| env_vars: OS,PYTHON | |
| fail_ci_if_error: True | |
| verbose: True |