removed problematic deuterium atoms #252
Workflow file for this run
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| name: ci | |
| on: push | |
| jobs: | |
| build: | |
| runs-on: ${{ matrix.platform }} | |
| strategy: | |
| matrix: | |
| platform: [ubuntu-latest, macos-latest] | |
| python-version: ["3.9", "3.10", "3.11"] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - uses: snok/install-poetry@v1 | |
| with: | |
| version: 1.3.2 | |
| virtualenvs-create: true | |
| virtualenvs-in-project: true | |
| - run: poetry install --no-interaction --no-root | |
| - uses: trunk-io/trunk-action@v1 | |
| with: | |
| check-mode: all | |
| - name: Test | |
| run: | | |
| poetry run pytest --cov=./ --cov-report=xml -v | |
| - name: Run codacy-coverage-reporter | |
| uses: codacy/codacy-coverage-reporter-action@v1 | |
| with: | |
| project-token: ${{ secrets.CODACY_PROJECT_TOKEN }} | |
| coverage-reports: coverage.xml | |
| # - uses: codecov/codecov-action@v3 | |
| # with: | |
| # fail_ci_if_error: false | |
| # token: ${{ secrets.CODECOV_TOKEN }} | |
| # files: ./coverage.xml |