MolecularOrbitals according to TREXIO format #974
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| name: Installing and Testing | |
| on: [push] | |
| # https://docs.github.com/en/actions/using-jobs/assigning-permissions-to-jobs | |
| # `contents` is for permission to the contents of the repository. | |
| # `pull-requests` is for permission to pull request | |
| permissions: | |
| contents: write | |
| packages: write | |
| attestations: write | |
| id-token: write | |
| checks: write | |
| pull-requests: write | |
| env: | |
| UV_SYSTEM_PYTHON: true | |
| REGISTRY: ghcr.io | |
| UV_VERSION: 0.7 | |
| jobs: | |
| install-and-test: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python_version: ["3.10", "3.11", "3.12"] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: docker/login-action@v3 | |
| with: | |
| registry: ${{ env.REGISTRY }} | |
| username: ${{ github.actor }} | |
| password: ${{ secrets.GITHUB_TOKEN }} | |
| # - name: Start containers | |
| # run: | | |
| # docker compose up -d --quiet-pull | |
| - name: Set up Python ${{matrix.python_version}} | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{matrix.python_version}} | |
| - name: Install uv | |
| uses: astral-sh/setup-uv@v5 | |
| with: | |
| version: ${{ env.UV_VERSION }} | |
| - name: Install dependencies | |
| run: | | |
| uv sync --all-extras | |
| - name: mypy | |
| run: | | |
| uv run python -m mypy --ignore-missing-imports --follow-imports=silent --no-strict-optional src/nomad_simulations/schema_packages tests | |
| - name: Test with pytest | |
| run: | | |
| uv run --with coverage coverage run -m pytest -sv tests | |
| - name: Submit to coveralls | |
| continue-on-error: true | |
| env: | |
| GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} | |
| run: | | |
| uv run --with coveralls coveralls --service=github | |
| build-and-install: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python 3.11 | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: 3.11 | |
| - name: Install uv | |
| uses: astral-sh/setup-uv@v5 | |
| with: | |
| version: ${{ env.UV_VERSION }} | |
| - name: Build the package | |
| run: | | |
| uv pip install build | |
| python -m build --sdist | |
| - name: Install the package | |
| run: | | |
| uv pip install dist/*.tar.gz | |
| ruff-linting: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: chartboost/ruff-action@v1 | |
| with: | |
| args: "check ." | |
| ruff-formatting: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: chartboost/ruff-action@v1 | |
| with: | |
| args: "format . --check --verbose" |