feat(sdk): add publication-first workflows #813
Workflow file for this run
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| name: CI | |
| on: | |
| push: | |
| branches: [master] | |
| pull_request: | |
| branches: [master] | |
| jobs: | |
| # ================================================================ | |
| # Tier 1 — Fast feedback on every push and PR (~30s) | |
| # ================================================================ | |
| lint: | |
| runs-on: ubuntu-latest | |
| permissions: | |
| contents: read | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v5 | |
| with: | |
| python-version: "3.12" | |
| - run: python -m pip install -e ".[dev]" | |
| - run: python -m ruff check q2mm/ test/ scripts/ | |
| - run: python -m ruff format --check q2mm test scripts examples | |
| # mypy target (python_version=3.12) is set in [tool.mypy]; see the note | |
| # there on why 3.12 rather than the 3.10 runtime floor. | |
| - run: python -m mypy q2mm/ | |
| - run: python scripts/check_env_dep_parity.py | |
| test-core: | |
| runs-on: ubuntu-latest | |
| permissions: | |
| contents: read | |
| strategy: | |
| matrix: | |
| python-version: ["3.10", "3.11", "3.12", "3.13"] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - run: python -m pip install -e ".[dev]" | |
| - run: python -m pytest -m "not (openmm or tinker or jax or jax_md or psi4)" -q --cov=q2mm --cov-report=term-missing --cov-report=xml:coverage.xml | |
| - name: Upload coverage | |
| if: matrix.python-version == '3.12' | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: coverage-report | |
| path: coverage.xml | |
| # ================================================================ | |
| # Tier 2 — Backend unit tests on every push (~1-5 min) | |
| # Gated behind Tier 1 so lint/core failures are caught first. | |
| # Each job runs backend-specific unit tests only (no --run-integration). | |
| # Integration/validation/nightly tests are run locally — see bottom. | |
| # Images: ghcr.io/ericchansen/q2mm/ci-<backend>:latest | |
| # ================================================================ | |
| test-openmm: | |
| needs: [lint, test-core] | |
| runs-on: ubuntu-latest | |
| permissions: | |
| contents: read | |
| packages: read | |
| container: | |
| image: ghcr.io/ericchansen/q2mm/ci-openmm:latest | |
| options: --user root | |
| timeout-minutes: 10 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - run: git config --global --add safe.directory "$GITHUB_WORKSPACE" | |
| - run: python -m pip install -e . --no-deps && python -m pytest -m "openmm and not cross_backend" -q | |
| test-tinker: | |
| needs: [lint, test-core] | |
| runs-on: ubuntu-latest | |
| permissions: | |
| contents: read | |
| packages: read | |
| container: | |
| image: ghcr.io/ericchansen/q2mm/ci-tinker:latest | |
| options: --user root | |
| timeout-minutes: 10 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - run: git config --global --add safe.directory "$GITHUB_WORKSPACE" | |
| - run: python -m pip install -e . --no-deps && python -m pytest -m "tinker and not cross_backend" -q | |
| test-jax: | |
| needs: [lint, test-core] | |
| runs-on: ubuntu-latest | |
| permissions: | |
| contents: read | |
| packages: read | |
| container: | |
| image: ghcr.io/ericchansen/q2mm/ci-jax:latest | |
| options: --user root | |
| timeout-minutes: 15 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - run: git config --global --add safe.directory "$GITHUB_WORKSPACE" | |
| - run: python -m pip install -e . --no-deps && python -m pytest -m "jax and not cross_backend" -q | |
| test-jax-md: | |
| needs: [lint, test-core] | |
| runs-on: ubuntu-latest | |
| permissions: | |
| contents: read | |
| packages: read | |
| container: | |
| image: ghcr.io/ericchansen/q2mm/ci-jax-md:latest | |
| options: --user root | |
| timeout-minutes: 10 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - run: git config --global --add safe.directory "$GITHUB_WORKSPACE" | |
| - run: python -m pip install -e . --no-deps && python -m pytest -m "jax_md and not cross_backend" -q | |
| test-psi4: | |
| needs: [lint, test-core] | |
| runs-on: ubuntu-latest | |
| permissions: | |
| contents: read | |
| packages: read | |
| container: | |
| image: ghcr.io/ericchansen/q2mm/ci-psi4:latest | |
| options: --user root | |
| timeout-minutes: 10 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - run: git config --global --add safe.directory "$GITHUB_WORKSPACE" | |
| - run: python -m pip install -e . --no-deps && python -m pytest -m psi4 -q | |
| # ================================================================ | |
| # Tier 2b — Explicit cross-backend parity surface | |
| # The cross_backend marker owns tests that execute two or more backends. | |
| # --run-integration enables only those explicitly selected parity tests; | |
| # the full integration/validation/nightly tiers remain local-only. | |
| # ================================================================ | |
| test-cross-backend: | |
| needs: [lint, test-core] | |
| runs-on: ubuntu-latest | |
| permissions: | |
| contents: read | |
| packages: read | |
| container: | |
| image: ghcr.io/ericchansen/q2mm/ci-full:latest | |
| options: --user root | |
| timeout-minutes: 10 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - run: git config --global --add safe.directory "$GITHUB_WORKSPACE" | |
| - run: python -m pip install -e . --no-deps && python -m pytest --run-integration -m cross_backend -q | |
| # ================================================================ | |
| # Validation, nightly, and integration tiers removed from CI. | |
| # These are research workloads (multi-molecule JAX JIT, optimizer | |
| # loops, full eigenmatrix evals) that exceed hosted-runner budgets. | |
| # | |
| # Run locally instead: | |
| # pytest --run-integration -q # Backend integration tests | |
| # pytest --run-validation -q # Seminario parity, published FFs | |
| # pytest --run-nightly -q # Full optimizer loops, benchmarks | |
| # ================================================================ |