General Maintenance & reap FairchemV1 (#522)

Author: CompRhys

.github/workflows/test.yml

@@ -61,7 +61,6 @@ jobs:
           - { python: '3.14', resolution: highest }
         model:
           - { name: fairchem, test_path: "tests/models/test_fairchem.py" }
-          - { name: fairchem-legacy, test_path: "tests/models/test_fairchem_legacy.py" }
           - { name: graphpes, test_path: "tests/models/test_graphpes_framework.py" }
           - { name: mace, test_path: "tests/models/test_mace.py" }
           - { name: mace, test_path: "tests/test_elastic.py" }
@@ -78,7 +77,6 @@ jobs:
           - version: { python: '3.14', resolution: highest }
             model: { name: fairchem, test_path: 'tests/models/test_fairchem.py'}
           - version: { python: '3.14', resolution: highest }
-            model: { name: fairchem-legacy, test_path: 'tests/models/test_fairchem_legacy.py'}
           - version: { python: '3.14', resolution: highest }
             model: { name: nequip, test_path: 'tests/models/test_nequip_framework.py'}
     runs-on: ${{ matrix.os }}
@@ -87,14 +85,6 @@ jobs:
       - name: Check out repo
         uses: actions/checkout@v4
 
-      - name: Check out fairchem repository
-        if: ${{ matrix.model.name == 'fairchem-legacy' }}
-        uses: actions/checkout@v4
-        with:
-          repository: FAIR-Chem/fairchem
-          path: fairchem-repo
-          ref: fairchem_core-1.10.0
-
       - name: Set up Python
         uses: actions/setup-python@v5
         with:
@@ -107,22 +97,7 @@ jobs:
       - name: Set up uv
         uses: astral-sh/setup-uv@v6
 
-      - name: Install legacy fairchem repository and dependencies
-        if: ${{ matrix.model.name == 'fairchem-legacy' }}
-        run: |
-          if [ -f fairchem-repo/packages/requirements.txt ]; then
-            uv pip install -r fairchem-repo/packages/requirements.txt --system
-          fi
-          if [ -f fairchem-repo/packages/requirements-optional.txt ]; then
-            uv pip install -r fairchem-repo/packages/requirements-optional.txt --system
-          fi
-          uv pip install -e fairchem-repo/packages/fairchem-core[dev] --system
-          uv pip install -e "." --no-deps --system
-          uv pip install "h5py>=3.12.1" "numpy>=1.26,<3" "scipy<1.17.0" "tables>=3.10.2" "torch>=2" "tqdm>=4.67" --system
-          uv pip install "ase>=3.26" "phonopy>=2.37.0" "psutil>=7.0.0" "pymatgen>=2025.6.14" "pytest-cov>=6" "pytest>=8" --resolution=${{ matrix.version.resolution }} --system
-
       - name: Install torch_sim with model dependencies
-        if: ${{ matrix.model.name != 'fairchem-legacy' }}
         run: |
           # setuptools <82 provides pkg_resources needed by mattersim and fairchem (via torchtnt).
           # setuptools 82+ removed pkg_resources. Remove pin once those packages migrate.

tests/models/test_fairchem_legacy.py

@@ -16,7 +16,7 @@
     from torch_sim.models.nequix import NequixModel
 except (ImportError, ModuleNotFoundError):
     pytest.skip(
-        f"nequix not installed: {traceback.format_exc()}",  # ty:ignore[too-many-positional-arguments]
+        f"nequix not installed: {traceback.format_exc()}",
         allow_module_level=True,
     )
 

tests/models/test_nequix.py

@@ -171,7 +171,7 @@ def _all_nl_backends() -> list[Any]:
         not neighbors.VESIN_AVAILABLE, reason="Vesin is not installed"
     )
     _skip_vesin_ts = pytest.mark.skipif(
-        not neighbors.VESIN_TORCH_AVAILABLE, reason="Vesin is not installed"
+        not neighbors.VESIN_TORCHSCRIPT_AVAILABLE, reason="Vesin is not installed"
     )
 
     _skip_alchemiops = pytest.mark.skipif(

tests/test_neighbors.py

@@ -40,6 +40,10 @@ def __init__(self, err: ImportError = exc, *_args: Any, **_kwargs: Any) -> None:
             """Dummy init for type checking."""
             raise err
 
+        def forward(self, *_args: Any, **_kwargs: Any) -> Any:
+            """Unreachable — __init__ always raises."""
+            raise NotImplementedError
+
 
 if typing.TYPE_CHECKING:
     from collections.abc import Callable