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GH_PAT: ${{ secrets.GH_PAT }} + self-hosted-test: + name: GPU-based tests (env ${{ matrix.environment }}) + runs-on: self-hosted + strategy: + fail-fast: true + matrix: + environment: + - gpu # this is somewhat test-focused, not necessarily general GPU + needs: + - start-aws-runner + steps: + - uses: actions/checkout@v7 + with: + fetch-depth: 0 + + - name: Set up virtual environment + uses: prefix-dev/setup-pixi@v0.11.3 + with: + environments: ${{ matrix.environment }} + frozen: true + + - name: Run OpenMM's test script + run: | + pixi run -e gpu python -m openmm.testInstallation + pixi run -e gpu python -c "import openmm; print(openmm.Platform.getPluginLoadFailures())" + nvidia-smi + pixi run -e gpu run_gpu_tests + + stop-aws-runner: + runs-on: ubuntu-latest + permissions: + id-token: write + contents: read + needs: + - start-aws-runner + - self-hosted-test + if: ${{ always() }} + steps: + - name: Configure AWS credentials + uses: aws-actions/configure-aws-credentials@v6 + with: + 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["py312", "cu122", "test", "openeye", "packmol"] [feature.dev.dependencies] # these PyPI builds are marked as pre-release only for some reason @@ -80,6 +82,9 @@ packmol = ">=20" [feature.cu130.dependencies] cuda-version = "==13.0" +[feature.cu122.dependencies] +cuda-version = "==12.2" + [feature.py312.dependencies] python = "3.12.*" diff --git a/tyff/_tests/conftest.py b/tyff/_tests/conftest.py index d959323..a60930c 100644 --- a/tyff/_tests/conftest.py +++ b/tyff/_tests/conftest.py @@ -24,6 +24,28 @@ _E = openff.units.unit.elementary_charge +def pytest_addoption(parser): + parser.addoption( + "--run-gpu", + action="store_true", + default=False, + help="run tests marked with @pytest.mark.gpu", + ) + + +def pytest_configure(config): + config.addinivalue_line("markers", "gpu: tests that require a GPU (skipped unless --run-gpu is given)") + + +def pytest_collection_modifyitems(config, items): + if config.getoption("--run-gpu"): + return + skip_gpu = pytest.mark.skip(reason="need --run-gpu option to run") + for item in items: + if "gpu" in item.keywords: + item.add_marker(skip_gpu) + + @pytest.fixture def density_entry() -> DataEntry: return { diff --git a/tyff/_tests/integration_tests/compute/test_workflow.py b/tyff/_tests/integration_tests/compute/test_workflow.py new file mode 100644 index 0000000..0e18084 --- /dev/null +++ b/tyff/_tests/integration_tests/compute/test_workflow.py @@ -0,0 +1,77 @@ +import json + +import openff.toolkit +import pytest + +from tyff.compute.configs import local_config +from tyff.compute.workflow import SimulationWorkflow +from tyff.converters import topologies_for +from tyff.targets import thermo +from tyff.targets.thermo import create_dataset + + +@pytest.mark.gpu +def test_nonstandard_pressure(tmp_path): + + dataset = create_dataset( + *[ + { # type: ignore + "id": "high_pressure_water", + "tag": "density", + "x": [1.0], + "smiles": ["O"], + "temperature": 298.15, + "pressure": val, + "value": 1.0, + "std": 0.01, + "units": "g/mL", + "source": "test_source", + } + for val in [101.325, 101325] + ] + ) + + _topologies, tensor_force_field = topologies_for( + smiles_set={*thermo.extract_smiles(dataset)}, + smirnoff_force_field=openff.toolkit.ForceField("openff-2.3.0.offxml"), + ) + + with SimulationWorkflow( + base_dir=tmp_path, + parsl_config=local_config(), + ) as workflow: + workflow.submit_dataset( + dataset, + tensor_force_field=tensor_force_field, + force_field="openff-2.3.0.offxml", + n_molecules=480, + n_replicates=1, + ) + + workflow.wait() + + # TODO: Replace this with tyff.targets.new_thermo.predict, which + # itself should probably be moved to SimulationWorkflow.estimate_dataset + job_dirs = [ + path + for path in (tmp_path).glob("*/") + if not path.match("thermo_targets") + and not path.match("reference_force_fields") + and not path.match("interchanges") + ] + + results = dict() + + for job_dir in job_dirs: + with open(job_dir / "compute_config.json") as f: + compute_config = json.load(f) + target_pressure = compute_config["pressure"] + + assert compute_config["temperature"] == 298.15 + + with open(job_dir / "ensemble_averages.json") as f: + density = json.load(f)["density"] + + results[target_pressure] = density + + assert results[101325.0] > results[101.325] diff --git a/tyff/targets/new_thermo.py b/tyff/targets/new_thermo.py index 6326859..12b342c 100644 --- a/tyff/targets/new_thermo.py +++ b/tyff/targets/new_thermo.py @@ -6,8 +6,6 @@ from openff.toolkit import ForceField import tyff -import tyff.converters -import tyff.train from tyff.compute.configs import local_config from tyff.compute.workflow import SimulationWorkflow from tyff.converters.openff._tensors import convert_tensor_force_field