Add RDFs calculation based on species #913
Workflow file for this run
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| name: Tests for GEMDAT | |
| on: | |
| push: | |
| branches: | |
| - main | |
| pull_request: | |
| branches: | |
| - main | |
| types: | |
| - opened | |
| - reopened | |
| - synchronize | |
| - ready_for_review | |
| workflow_dispatch: | |
| jobs: | |
| test: | |
| if: github.event.pull_request.draft == false | |
| name: Run Coverage and Tests | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: ['3.10', '3.11', '3.12'] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| with: | |
| submodules: 'true' | |
| - name: Extract Test Data | |
| run: | | |
| tar -C tests/data/short_simulation -xjf tests/data/short_simulation/vasprun.xml.bz2 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - uses: actions/cache@v3 | |
| id: cache-virtualenv | |
| with: | |
| path: ${{ env.pythonLocation }} | |
| key: ${{ env.pythonLocation }}-${{ hashFiles('pyproject.toml') }} | |
| - name: Install dependencies | |
| if: steps.cache-virtualenv.outputs.cache-hit != 'true' | |
| run: | | |
| python -m pip install -e .[develop] | |
| - name: Test with pytest | |
| run: | | |
| coverage run -m pytest | |
| - name: Report coverage | |
| run: | | |
| coverage json | |
| export TOTAL=$(python -c "import json;print(json.load(open('coverage.json'))['totals']['percent_covered_display'])") | |
| echo "total=$TOTAL" >> $GITHUB_ENV | |
| echo "### Total coverage: ${TOTAL}%" >> $GITHUB_STEP_SUMMARY | |
| echo $'\n```' >> $GITHUB_STEP_SUMMARY | |
| coverage report >> $GITHUB_STEP_SUMMARY | |
| echo $'\n```' >> $GITHUB_STEP_SUMMARY | |
| - name: Make coverage badge | |
| if: ${{ github.ref == 'refs/heads/main' && matrix.python-version == '3.10' }} | |
| uses: schneegans/dynamic-badges-action@v1.7.0 | |
| with: | |
| auth: ${{ secrets.GIST_TOKEN }} | |
| gistID: b599ff4ccf4a6d201a984502f049da73 | |
| filename: covbadge.svg | |
| label: Coverage | |
| message: ${{ env.total }}% | |
| minColorRange: 50 | |
| maxColorRange: 90 | |
| valColorRange: ${{ env.total }} |