diff --git a/.github/workflows/gpu-tests.yml b/.github/workflows/gpu-tests.yml new file mode 100644 index 00000000..9533796b --- /dev/null +++ b/.github/workflows/gpu-tests.yml @@ -0,0 +1,51 @@ +name: GPU Tests + +on: + push: + branches: [main] + paths: + - 'src/**' + - 'tests/**' + - 'pyproject.toml' + - 'pixi.lock' + - '.github/workflows/gpu-tests.yml' + pull_request: + branches: [main] + paths: + - 'src/**' + - 'tests/**' + - 'pyproject.toml' + - 'pixi.lock' + - '.github/workflows/gpu-tests.yml' + workflow_dispatch: + +concurrency: + group: gpu-tests-${{ github.ref }} + cancel-in-progress: true + +jobs: + gpu-tests: + runs-on: gpu-1 + timeout-minutes: 30 + environment: gpu-testing + permissions: + contents: read + strategy: + fail-fast: false + matrix: + environment: [boltz-dev, protenix-dev, rf3-dev] + + name: ${{ matrix.environment }} + + steps: + - name: Checkout code + uses: actions/checkout@34e114876b0b11c390a56381ad16ebd13914f8d5 # v4 + + - name: Install pixi + uses: prefix-dev/setup-pixi@19eac09b398e3d0c747adc7921926a6d802df4da # v0.8.8 + + - name: Build CUDA extensions + run: pixi run -e ${{ matrix.environment }} python3 -c "from sampleworks.core.forward_models.xray.real_space_density_deps.ops.csrc import dilate_points_cuda" + + - name: Run tests + run: pixi run -e ${{ matrix.environment }} gpu-tests diff --git a/pixi.lock b/pixi.lock index e927dba8..2a0a0210 100644 --- a/pixi.lock +++ b/pixi.lock @@ -11,6 +11,8 @@ environments: linux-64: - conda: https://conda.anaconda.org/conda-forge/linux-64/_libgcc_mutex-0.1-conda_forge.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-2_gnu.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/alsa-lib-1.2.15.3-hb03c661_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/attr-2.5.2-h39aace5_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.9.0-h0fbd49f_19.conda - conda: 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--- a/pyproject.toml +++ b/pyproject.toml @@ -46,9 +46,11 @@ warn_return_any = true warn_unused_configs = true [tool.pixi.activation.env] +CUDA_HOME = "$CONDA_PREFIX" PYTHONNOUSERSITE = "1" [tool.pixi.dependencies] +cuda-toolkit = ">=12,<13" gcc_linux-64 = ">=9,<13" gxx_linux-64 = ">=9,<13" ninja = "*" @@ -83,6 +85,12 @@ cuda = "12" args = [{arg = "flags", default = ""}] cmd = "pytest {{ flags }}" +[tool.pixi.tasks.cpu-tests] +cmd = "pytest -m 'not gpu'" + +[tool.pixi.tasks.gpu-tests] +cmd = "pytest -m gpu" + # Cross-env tasks use bash to orchestrate across environments because pixi's # depends-on/alias mechanism only works within a single environment. # This continues past failures, exits 1 if any env failed. @@ -105,7 +113,8 @@ platforms = ["linux-64"] [tool.pytest.ini_options] addopts = "-v --strict-markers" markers = [ - "slow: marks tests as slow (deselect with '-m \"not slow\"')" + "slow: marks tests as slow (deselect with '-m \"not slow\"')", + "gpu: marks tests that require a GPU runner" ] python_classes = ["Test*"] python_files = ["test_*.py"] diff --git a/tests/integration/test_pipeline_integration.py b/tests/integration/test_pipeline_integration.py index 57d4073c..b7d8dbc0 100644 --- a/tests/integration/test_pipeline_integration.py +++ b/tests/integration/test_pipeline_integration.py @@ -904,6 +904,7 @@ def test_sampling_determinism_with_seed(self, device: torch.device): # ============================================================================ +@pytest.mark.gpu @pytest.mark.slow @pytest.mark.parametrize("wrapper_type", get_slow_wrappers(), ids=lambda w: w.value) @pytest.mark.parametrize("structure_fixture", STRUCTURES, ids=lambda s: s.replace("structure_", "")) @@ -1021,6 +1022,7 @@ def test_device_consistency( assert step_output.state.device == device +@pytest.mark.gpu @pytest.mark.slow @pytest.mark.parametrize("wrapper_type", get_slow_wrappers(), ids=lambda w: w.value) @pytest.mark.parametrize( @@ -1069,6 +1071,7 @@ def test_trajectory_scaler_returns_guidance_output( assert len(result.trajectory) == 3 +@pytest.mark.gpu @pytest.mark.slow @pytest.mark.parametrize("wrapper_type", get_slow_wrappers(), ids=lambda w: w.value) @pytest.mark.parametrize("structure_fixture", STRUCTURES, ids=lambda s: s.replace("structure_", "")) @@ -1128,6 +1131,7 @@ def test_reward_inputs_are_valid( ) +@pytest.mark.gpu @pytest.mark.slow @pytest.mark.parametrize("wrapper_type", get_slow_wrappers(), ids=lambda w: w.value) class TestRealWrapperNumericalStability: diff --git a/tests/metrics/test_lddt_metrics.py b/tests/metrics/test_lddt_metrics.py index b20edb7f..69b4a319 100644 --- a/tests/metrics/test_lddt_metrics.py +++ b/tests/metrics/test_lddt_metrics.py @@ -25,6 +25,7 @@ def altlocB_backbone(structure_6b8x_with_altlocs) -> AtomArrayStack: return ensure_atom_array_stack(altlocB_bb) +@pytest.mark.gpu def test_all_atom_lddt_end_to_end(altlocA_backbone, altlocB_backbone): selection_string = "res_id > 179 and res_id < 190" allatom = AllAtomLDDT() @@ -79,6 +80,7 @@ def test_all_atom_lddt_end_to_end(altlocA_backbone, altlocB_backbone): ) +@pytest.mark.gpu def test_selected_lddt_end_to_end(altlocA_backbone, altlocB_backbone): import numpy as np diff --git a/tests/models/boltz/test_boltz_wrapper.py b/tests/models/boltz/test_boltz_wrapper.py index d5dae2ff..47630314 100644 --- a/tests/models/boltz/test_boltz_wrapper.py +++ b/tests/models/boltz/test_boltz_wrapper.py @@ -217,6 +217,7 @@ def test_load_model_atom_array_from_structures_dir(self, temp_output_dir: Path): assert len(arr) == 2 +@pytest.mark.gpu @pytest.mark.slow @pytest.mark.parametrize("wrapper_type", BOLTZ_WRAPPER_TYPES, ids=lambda w: w.value) class TestBoltzWrapperInitialization: @@ -234,6 +235,7 @@ def test_model_on_correct_device(self, wrapper_type: StructurePredictor, device, assert next(wrapper.model.parameters()).device == device +@pytest.mark.gpu @pytest.mark.slow @pytest.mark.parametrize("wrapper_type", BOLTZ_WRAPPER_TYPES, ids=lambda w: w.value) @pytest.mark.parametrize("structure_fixture", STRUCTURES, ids=lambda s: s.replace("structure_", "")) @@ -289,6 +291,7 @@ def test_featurize_with_ensemble_size( assert features.x_init.shape[0] == ensemble_size +@pytest.mark.gpu @pytest.mark.slow @pytest.mark.parametrize("wrapper_type", BOLTZ_WRAPPER_TYPES, ids=lambda w: w.value) @pytest.mark.parametrize("structure_fixture", STRUCTURES, ids=lambda s: s.replace("structure_", "")) @@ -423,6 +426,7 @@ def test_step_denoises_input( assert not torch.allclose(result, x_init) +@pytest.mark.gpu @pytest.mark.slow @pytest.mark.parametrize("wrapper_type", BOLTZ_WRAPPER_TYPES, ids=lambda w: w.value) @pytest.mark.parametrize("structure_fixture", STRUCTURES, ids=lambda s: s.replace("structure_", "")) @@ -483,6 +487,7 @@ def test_initialize_from_prior_batch_dimension( assert result.shape[0] == batch_size +@pytest.mark.gpu @pytest.mark.slow @pytest.mark.parametrize("wrapper_type", BOLTZ_WRAPPER_TYPES, ids=lambda w: w.value) class TestBoltzWrapperInitializeFromPriorValidation: @@ -516,6 +521,7 @@ def test_initialize_from_prior_requires_features_or_shape( wrapper.initialize_from_prior(batch_size=2) +@pytest.mark.gpu @pytest.mark.slow @pytest.mark.parametrize("wrapper_type", BOLTZ_WRAPPER_TYPES, ids=lambda w: w.value) @pytest.mark.parametrize("structure_fixture", STRUCTURES, ids=lambda s: s.replace("structure_", "")) diff --git a/tests/models/test_model_wrapper_protocol.py b/tests/models/test_model_wrapper_protocol.py index d22bc9c0..86fe109c 100644 --- a/tests/models/test_model_wrapper_protocol.py +++ b/tests/models/test_model_wrapper_protocol.py @@ -41,6 +41,7 @@ def test_isinstance_flow_model_wrapper(self, wrapper_info: ComponentInfo, reques f"{wrapper_info.name} does not implement FlowModelWrapper protocol" ) + @pytest.mark.gpu @pytest.mark.slow @pytest.mark.parametrize( "structure_fixture", STRUCTURES, ids=lambda s: s.replace("structure_", "") @@ -73,6 +74,7 @@ def test_featurize_returns_generative_model_input( f"got {type(features.conditioning)}" ) + @pytest.mark.gpu @pytest.mark.slow @pytest.mark.parametrize( "structure_fixture", STRUCTURES, ids=lambda s: s.replace("structure_", "") @@ -103,6 +105,7 @@ def test_featurize_x_init_shape( f"got {features.x_init.shape[2]}" ) + @pytest.mark.gpu @pytest.mark.slow @pytest.mark.parametrize( "structure_fixture", STRUCTURES, ids=lambda s: s.replace("structure_", "") @@ -132,6 +135,7 @@ def test_step_returns_tensor( f"{features.x_init.shape}" ) + @pytest.mark.gpu @pytest.mark.slow @pytest.mark.parametrize( "structure_fixture", STRUCTURES, ids=lambda s: s.replace("structure_", "") @@ -152,6 +156,7 @@ def test_step_with_float_t( assert torch.is_tensor(result), f"{wrapper_info.name}.step must return Tensor with float t" + @pytest.mark.gpu @pytest.mark.slow @pytest.mark.parametrize( "structure_fixture", STRUCTURES, ids=lambda s: s.replace("structure_", "") @@ -182,6 +187,7 @@ def test_initialize_from_prior_with_features( f"{result.shape[-1]}" ) + @pytest.mark.gpu @pytest.mark.slow def test_initialize_from_prior_with_shape(self, wrapper_info: ComponentInfo, request): """Test initialize_from_prior with explicit shape.""" diff --git a/tests/rewards/test_real_space_density_reward.py b/tests/rewards/test_real_space_density_reward.py index a70d8a7e..2dda880b 100644 --- a/tests/rewards/test_real_space_density_reward.py +++ b/tests/rewards/test_real_space_density_reward.py @@ -24,6 +24,7 @@ ) +@pytest.mark.gpu @pytest.mark.slow class TestRewardFunctionBasics: """Test basic functionality of the RealSpaceRewardFunction class.""" @@ -131,6 +132,7 @@ def test_reward_function_deterministic( torch.testing.assert_close(loss1, loss2) +@pytest.mark.gpu @pytest.mark.slow class TestDensityCorrelation: """Test that reward function correlates with underlying electron density.""" @@ -270,6 +272,7 @@ def test_loss_monotonic_with_perturbation( assert losses[i + 1] >= losses[i] +@pytest.mark.gpu @pytest.mark.slow class TestVmapCompatibility: """Test vmap functionality for use in FK steering and particle methods.""" @@ -466,6 +469,7 @@ def test_vmap_consistency(self, reward_function_1vme, test_coordinates_1vme, dev torch.testing.assert_close(result_vmap, result_sequential, rtol=1e-5, atol=1e-6) +@pytest.mark.gpu @pytest.mark.slow class TestGradientFlow: """Test gradient computation for coordinate optimization.""" @@ -614,6 +618,7 @@ def test_gradient_magnitudes_reasonable( assert grad_norm < 1e6 +@pytest.mark.gpu @pytest.mark.slow @pytest.mark.parametrize( "shape", @@ -659,6 +664,7 @@ def test_batch_shape(self, reward_function_1vme, test_coordinates_1vme, device, assert torch.isfinite(loss) +@pytest.mark.gpu @pytest.mark.slow class TestEdgeCases: """Test edge cases and error handling.""" diff --git a/tests/utils/test_atom_reconciler.py b/tests/utils/test_atom_reconciler.py index 20d6cc49..2a3e2250 100644 --- a/tests/utils/test_atom_reconciler.py +++ b/tests/utils/test_atom_reconciler.py @@ -150,6 +150,7 @@ def test_arbitrary_batch_dims(self, mismatch_rec): assert result.shape == (3, 4, 5, 3) +@pytest.mark.gpu class TestDeviceHandling: """Reconciler.to() moves index tensors to match coordinate device.""" diff --git a/tests/utils/test_density_utils.py b/tests/utils/test_density_utils.py index 1a274e8a..9178cff1 100644 --- a/tests/utils/test_density_utils.py +++ b/tests/utils/test_density_utils.py @@ -147,6 +147,7 @@ def test_empty_array_initialized(self, synthetic_grid): assert np.all(xmap.array == 0.0) +@pytest.mark.gpu class TestComputeDensityFromAtomarray: """Tests for compute_density_from_atomarray function.""" @@ -335,6 +336,7 @@ def test_with_real_structure( assert density_no_xmap.shape != density_xmap.shape # different resolutions +@pytest.mark.gpu class TestComputeDensityErrors: """Tests for error handling in compute_density_from_atomarray.""" @@ -418,6 +420,7 @@ def test_single_array_shapes_unchanged( assert occupancies.shape == (1, n_atoms) +@pytest.mark.gpu class TestComputeDensityFromAtomArrayStack: """Tests for compute_density_from_atomarray with AtomArrayStack input."""