feat: JaxLoss bugfix, per-molecule JIT, optimizer routing, MM3 fixes #622
Workflow file for this run
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| name: CI | |
| on: | |
| push: | |
| branches: [master] | |
| pull_request: | |
| branches: [master] | |
| schedule: | |
| # Nightly run — every day at 04:00 UTC | |
| - cron: "0 4 * * *" | |
| 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 | |
| - 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: ${{ matrix.python-version }} | |
| - run: python -m pip install -e ".[dev]" | |
| - run: python -m pytest -m "not (openmm or tinker or jax or jax_md or psi4)" -q | |
| # ================================================================ | |
| # Tier 2 — Backend integration on every push (~2-5 min) | |
| # Gated behind Tier 1 so lint/core failures are caught first. | |
| # Images: ghcr.io/ericchansen/q2mm/ci-<backend>:latest | |
| # ================================================================ | |
| test-openmm: | |
| needs: [lint, test-core] | |
| runs-on: ubuntu-latest | |
| permissions: | |
| contents: read | |
| packages: read | |
| container: | |
| image: ghcr.io/ericchansen/q2mm/ci-openmm:latest | |
| options: --user root | |
| timeout-minutes: 10 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - run: git config --global --add safe.directory "$GITHUB_WORKSPACE" | |
| - run: python -m pip install -e . --no-deps && python -m pytest -m openmm --run-integration -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 "$GITHUB_WORKSPACE" | |
| - run: python -m pip install -e . --no-deps && python -m pytest -m tinker --run-integration -q | |
| test-jax: | |
| needs: [lint, test-core] | |
| runs-on: ubuntu-latest | |
| permissions: | |
| contents: read | |
| packages: read | |
| container: | |
| image: ghcr.io/ericchansen/q2mm/ci-jax:latest | |
| options: --user root | |
| timeout-minutes: 10 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - run: git config --global --add safe.directory "$GITHUB_WORKSPACE" | |
| - run: python -m pip install -e . --no-deps && python -m pytest -m jax --run-integration -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 "$GITHUB_WORKSPACE" | |
| - run: python -m pip install -e . --no-deps && python -m pytest -m jax_md --run-integration -q | |
| test-psi4: | |
| needs: [lint, test-core] | |
| runs-on: ubuntu-latest | |
| permissions: | |
| contents: read | |
| packages: read | |
| container: | |
| image: ghcr.io/ericchansen/q2mm/ci-psi4:latest | |
| options: --user root | |
| timeout-minutes: 10 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - run: git config --global --add safe.directory "$GITHUB_WORKSPACE" | |
| - run: python -m pip install -e . --no-deps && python -m pytest -m psi4 --run-integration -q | |
| 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 "$GITHUB_WORKSPACE" | |
| - run: python -m pip install -e . --no-deps && python -m pytest --run-integration -q | |
| # ================================================================ | |
| # Tier 3 — Validation on merge to master (~3-5 min) | |
| # Fast correctness checks: Seminario parity, published FF, ethane TS. | |
| # No optimizer loops — just FF loading, projection, frequency eval. | |
| # ================================================================ | |
| test-validation: | |
| if: github.event_name == 'push' && github.ref == 'refs/heads/master' | |
| needs: [test-openmm, test-tinker, test-jax, test-jax-md, test-psi4, test-cross-backend] | |
| runs-on: ubuntu-latest | |
| permissions: | |
| contents: read | |
| packages: read | |
| container: | |
| image: ghcr.io/ericchansen/q2mm/ci-full:latest | |
| options: --user root | |
| timeout-minutes: 10 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - run: git config --global --add safe.directory "$GITHUB_WORKSPACE" | |
| - run: python -m pip install -e . --no-deps && python -m pytest --run-validation -q | |
| # ================================================================ | |
| # Tier 4 — Nightly: heavy tests with optimizer loops (~20-30 min) | |
| # SN2 e2e (L-BFGS-B 200 iter), Rh-enamide full loops, benchmarks. | |
| # ================================================================ | |
| test-nightly: | |
| if: github.event_name == 'schedule' | |
| 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: 30 | |
| 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-nightly -q |