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"viewBackgroundColor": "#ffffff" + "viewBackgroundColor": "#ffffff", + "lockedMultiSelections": {} }, "files": {} } \ No newline at end of file diff --git a/docs/imgs/pixi-environments-and-features.png b/docs/imgs/pixi-environments-and-features.png index 410f6260..c1176dde 100644 Binary files a/docs/imgs/pixi-environments-and-features.png and b/docs/imgs/pixi-environments-and-features.png differ diff --git a/docs/source/Installation.md b/docs/source/Installation.md index 3b8d54b7..e00ae0bb 100644 --- a/docs/source/Installation.md +++ b/docs/source/Installation.md @@ -31,6 +31,7 @@ pixi run -e openfold3-cpu run_openfold We provide the following environments: - openfold3-cpu (linux-64, linux-aarch64, osx-64,osx-arm64) - openfold3-cuda12 and openfold-cuda13 (linux-64, linux-aarch64) + - openfold3-rocm7 (linux-64) For more information, including rationale, tips and tricks, see [Modern Conda Environments with Pixi](./modern-conda-environments-with-pixi.md). diff --git a/openfold3/tests/conftest.py b/openfold3/tests/conftest.py index 1e75e13a..89b71c6b 100644 --- a/openfold3/tests/conftest.py +++ b/openfold3/tests/conftest.py @@ -138,6 +138,11 @@ def _check_snapshot_env(snapshot_dir: Path) -> None: ) +def _snapshot_platform() -> str: + """Return 'rocm' when running on an AMD GPU, 'nvidia' otherwise.""" + return "rocm" if torch.version.hip is not None else "nvidia" + + def _write_snapshot_env(snapshot_dir: Path) -> None: """Write current environment metadata alongside snapshots.""" SnapshotEnv.current().to_json(snapshot_dir / _SNAPSHOT_ENV_FILE) @@ -150,8 +155,9 @@ def pytest_sessionfinish(session, exitstatus): snapshots_root = Path(__file__).parent / "test_data" / "snapshots" if snapshots_root.exists(): for subdir in snapshots_root.iterdir(): - if subdir.is_dir() and any(subdir.glob("*.npz")): - _write_snapshot_env(subdir) + platform_dir = subdir / _snapshot_platform() + if platform_dir.is_dir() and any(platform_dir.glob("*.npz")): + _write_snapshot_env(platform_dir) @pytest.fixture(scope="session", autouse=True) @@ -234,9 +240,13 @@ def biotite_ccd_wrapper(): @pytest.fixture(scope="module") def original_datadir(request: pytest.FixtureRequest) -> Path: - """Redirect pytest-regressions snapshot storage to test_data/snapshots/.""" + """Redirect pytest-regressions snapshot storage to test_data/snapshots//.""" datadir = ( - Path(__file__).parent / "test_data" / "snapshots" / Path(request.path).stem + Path(__file__).parent + / "test_data" + / "snapshots" + / Path(request.path).stem + / _snapshot_platform() ) _check_snapshot_env(datadir) return datadir diff --git a/openfold3/tests/test_data/snapshots/test_triangular_attention/_snapshot_env.json b/openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/_snapshot_env.json similarity index 100% rename from openfold3/tests/test_data/snapshots/test_triangular_attention/_snapshot_env.json rename to openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/_snapshot_env.json diff --git a/openfold3/tests/test_data/snapshots/test_triangular_attention/test_shape_cpu_False_.npz b/openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/test_shape_cpu_False_.npz similarity index 100% rename from openfold3/tests/test_data/snapshots/test_triangular_attention/test_shape_cpu_False_.npz rename to openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/test_shape_cpu_False_.npz diff --git a/openfold3/tests/test_data/snapshots/test_triangular_attention/test_shape_cpu_True_.npz b/openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/test_shape_cpu_True_.npz similarity index 100% rename from openfold3/tests/test_data/snapshots/test_triangular_attention/test_shape_cpu_True_.npz rename to openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/test_shape_cpu_True_.npz diff --git a/openfold3/tests/test_data/snapshots/test_triangular_attention/test_shape_cuda_False_.npz b/openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/test_shape_cuda_False_.npz similarity index 100% rename from openfold3/tests/test_data/snapshots/test_triangular_attention/test_shape_cuda_False_.npz rename to openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/test_shape_cuda_False_.npz diff --git a/openfold3/tests/test_data/snapshots/test_triangular_attention/test_shape_cuda_True_.npz b/openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/test_shape_cuda_True_.npz similarity index 100% rename from openfold3/tests/test_data/snapshots/test_triangular_attention/test_shape_cuda_True_.npz rename to openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/test_shape_cuda_True_.npz diff --git a/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/_snapshot_env.json b/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/_snapshot_env.json new file mode 100644 index 00000000..79b52782 --- /dev/null +++ b/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/_snapshot_env.json @@ -0,0 +1,7 @@ +{ + "torch_version": "2.11.0+rocm7.2", + "python_version": "3.13.13", + "cuda_version": null, + "cudnn_version": "3005001", + "gpu_name": "AMD Instinct MI300X" +} diff --git a/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/test_shape_cpu_False_.npz b/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/test_shape_cpu_False_.npz new file mode 100644 index 00000000..5b902b4f Binary files /dev/null and b/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/test_shape_cpu_False_.npz differ diff --git a/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/test_shape_cpu_True_.npz b/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/test_shape_cpu_True_.npz new file mode 100644 index 00000000..054997b4 Binary files /dev/null and b/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/test_shape_cpu_True_.npz differ diff --git a/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/test_shape_cuda_False_.npz b/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/test_shape_cuda_False_.npz new file mode 100644 index 00000000..1a4cd006 Binary files /dev/null and b/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/test_shape_cuda_False_.npz differ diff --git a/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/test_shape_cuda_True_.npz b/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/test_shape_cuda_True_.npz new file mode 100644 index 00000000..cf2817a6 Binary files /dev/null and b/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/test_shape_cuda_True_.npz differ diff --git a/openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/_snapshot_env.json b/openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/nvidia/_snapshot_env.json similarity index 100% rename from openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/_snapshot_env.json rename to openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/nvidia/_snapshot_env.json diff --git a/openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/test_shape_cpu_.npz b/openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/nvidia/test_shape_cpu_.npz similarity index 100% rename from openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/test_shape_cpu_.npz rename to openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/nvidia/test_shape_cpu_.npz diff --git a/openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/test_shape_cuda_.npz b/openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/nvidia/test_shape_cuda_.npz similarity index 100% rename from openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/test_shape_cuda_.npz rename to openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/nvidia/test_shape_cuda_.npz diff --git a/openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/rocm/_snapshot_env.json b/openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/rocm/_snapshot_env.json new file mode 100644 index 00000000..79b52782 --- /dev/null +++ b/openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/rocm/_snapshot_env.json @@ -0,0 +1,7 @@ +{ + "torch_version": "2.11.0+rocm7.2", + "python_version": "3.13.13", + "cuda_version": null, + "cudnn_version": "3005001", + "gpu_name": "AMD Instinct MI300X" +} diff --git a/openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/rocm/test_shape_cpu_.npz b/openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/rocm/test_shape_cpu_.npz new file mode 100644 index 00000000..71a13f13 Binary files /dev/null and b/openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/rocm/test_shape_cpu_.npz differ diff --git a/openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/rocm/test_shape_cuda_.npz b/openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/rocm/test_shape_cuda_.npz new file mode 100644 index 00000000..f646f0f6 Binary files /dev/null and b/openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/rocm/test_shape_cuda_.npz differ diff --git a/pixi.lock b/pixi.lock index f3894572..2538ffb7 100644 --- a/pixi.lock +++ b/pixi.lock @@ -12,23 +12,23 @@ environments: linux-64: - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-20_gnu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_9.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.2.25-hbd8a1cb_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.4.22-hbd8a1cb_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-h33c6efd_0.conda - - conda: 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torch = { version = "*", index = "https://download.pytorch.org/whl/cu129" } pytorch-lightning = "*" torch = { version = "*", index = "https://download.pytorch.org/whl/cu130" } +[feature.pytorch-pypi-rocm7] + + platforms = ["linux-64"] + + [feature.pytorch-pypi-rocm7.dependencies] + # torch 2.11.0+rocm7.2 requires setuptools<82 + setuptools = "<82" + + [feature.pytorch-pypi-rocm7.pypi-dependencies] + torch = { version = "*", index = "https://download.pytorch.org/whl/rocm7.2" } + triton-rocm = { version = "*", index = "https://download.pytorch.org/whl/rocm7.2" } + [feature.cuda12] platforms = ["linux-64", "linux-aarch64"]