FairChemModel Updates: PBC handling, test on OMat24 pre-trained model

.github/workflows/test.yml

@@ -88,6 +88,19 @@ jobs:
       - name: Set up uv
         uses: astral-sh/setup-uv@v2
 
+      - name: Install HuggingFace Hub CLI
+        run: uv pip install huggingface_hub --system
+
+      - name: HuggingFace Hub Login
+        env:
+          HF_TOKEN: ${{ secrets.HUGGING_FACE_TOKEN }}
+        run: |
+          if [ -n "$HF_TOKEN" ]; then
+            huggingface-cli login --token "$HF_TOKEN"
+          else
+            echo "HF_TOKEN is not set. Skipping login."
+          fi
+
       - name: Install fairchem repository and dependencies
         if: ${{ matrix.model.name == 'fairchem' }}
         run: |

tests/models/test_fairchem.py

@@ -1,3 +1,5 @@
+import os
+
 import pytest
 import torch
 
@@ -11,6 +13,7 @@
 try:
     from fairchem.core import OCPCalculator
     from fairchem.core.models.model_registry import model_name_to_local_file
+    from huggingface_hub.utils._auth import get_token
 
     from torch_sim.models.fairchem import FairChemModel
 
@@ -19,55 +22,87 @@
 
 
 @pytest.fixture(scope="session")
-def model_path(tmp_path_factory: pytest.TempPathFactory) -> str:
+def model_path_oc20(tmp_path_factory: pytest.TempPathFactory) -> str:
     tmp_path = tmp_path_factory.mktemp("fairchem_checkpoints")
-    return model_name_to_local_file(
-        "EquiformerV2-31M-S2EF-OC20-All+MD", local_cache=str(tmp_path)
+    model_name = "EquiformerV2-31M-S2EF-OC20-All+MD"
+    return model_name_to_local_file(model_name, local_cache=str(tmp_path))
+
+
+@pytest.fixture
+def eqv2_oc20_model_pbc(model_path_oc20: str, device: torch.device) -> FairChemModel:
+    cpu = device.type == "cpu"
+    return FairChemModel(
+        model=model_path_oc20,
+        cpu=cpu,
+        seed=0,
+        pbc=True,
     )
 
 
 @pytest.fixture
-def fairchem_model(model_path: str, device: torch.device) -> FairChemModel:
+def eqv2_oc20_model_non_pbc(model_path_oc20: str, device: torch.device) -> FairChemModel:
     cpu = device.type == "cpu"
     return FairChemModel(
-        model=model_path,
+        model=model_path_oc20,
         cpu=cpu,
         seed=0,
+        pbc=False,
     )
 
 
+if get_token():
+
+    @pytest.fixture(scope="session")
+    def model_path_omat24(tmp_path_factory: pytest.TempPathFactory) -> str:
+        tmp_path = tmp_path_factory.mktemp("fairchem_checkpoints")
+        model_name = "EquiformerV2-31M-OMAT24-MP-sAlex"
+        return model_name_to_local_file(model_name, local_cache=str(tmp_path))
+
+    @pytest.fixture
+    def eqv2_omat24_model_pbc(
+        model_path_omat24: str, device: torch.device
+    ) -> FairChemModel:
+        cpu = device.type == "cpu"
+        return FairChemModel(
+            model=model_path_omat24,
+            cpu=cpu,
+            seed=0,
+            pbc=True,
+        )
+
+
 @pytest.fixture
-def ocp_calculator(model_path: str) -> OCPCalculator:
-    return OCPCalculator(checkpoint_path=model_path, cpu=False, seed=0)
+def ocp_calculator(model_path_oc20: str) -> OCPCalculator:
+    return OCPCalculator(checkpoint_path=model_path_oc20, cpu=False, seed=0)
 
 
-test_fairchem_ocp_consistency = make_model_calculator_consistency_test(
+test_fairchem_ocp_consistency_pbc = make_model_calculator_consistency_test(
     test_name="fairchem_ocp",
-    model_fixture_name="fairchem_model",
+    model_fixture_name="eqv2_oc20_model_pbc",
     calculator_fixture_name="ocp_calculator",
-    sim_state_names=consistency_test_simstate_fixtures,
-    rtol=5e-4,  # NOTE: fairchem doesn't pass at the 1e-5 level used for other models
+    sim_state_names=consistency_test_simstate_fixtures[:-1],
+    rtol=5e-4,  # NOTE: EqV2 doesn't pass at the 1e-5 level used for other models
     atol=5e-4,
 )
 
+test_fairchem_non_pbc_benzene = make_model_calculator_consistency_test(
+    test_name="fairchem_non_pbc_benzene",
+    model_fixture_name="eqv2_oc20_model_non_pbc",
+    calculator_fixture_name="ocp_calculator",
+    sim_state_names=["benzene_sim_state"],
+    rtol=5e-4,  # NOTE: EqV2 doesn't pass at the 1e-5 level used for other models
+    atol=5e-4,
+)
 
-# fairchem batching is broken on CPU, do not replicate this skipping
-# logic in other models tests
-# @pytest.mark.skipif(
-#     not torch.cuda.is_available(),
-#     reason="Batching does not work properly on CPU for FAIRchem",
-# )
-# def test_validate_model_outputs(
-#     fairchem_model: FairChemModel, device: torch.device
-# ) -> None:
-#     validate_model_outputs(fairchem_model, device, torch.float32)
 
+# Skip this test due to issues with how the older models
+# handled supercells (see related issue here: https://github.com/FAIR-Chem/fairchem/issues/428)
 
 test_fairchem_ocp_model_outputs = pytest.mark.skipif(
-    not torch.cuda.is_available(),
-    reason="Batching does not work properly on CPU for FAIRchem",
+    os.environ.get("HF_TOKEN") is None,
+    reason="Issues in graph construction of older models",
 )(
     make_validate_model_outputs_test(
-        model_fixture_name="fairchem_model",
+        model_fixture_name="eqv2_omat24_model_pbc",
     )
 )

torch_sim/models/fairchem.py

@@ -76,7 +76,6 @@
 
     Attributes:
         neighbor_list_fn (Callable | None): Function to compute neighbor lists
-        r_max (float): Maximum cutoff radius for atomic interactions in Ångström
         config (dict): Complete model configuration dictionary
         trainer: FairChem trainer object that contains the model
         data_object (Batch): Data object containing system information
@@ -108,9 +107,10 @@
         trainer: str | None = None,
         cpu: bool = False,
         seed: int | None = None,
-        r_max: float | None = None,  # noqa: ARG002
         dtype: torch.dtype | None = None,
         compute_stress: bool = False,
+        pbc: bool = True,
+        disable_amp: bool = True,
     ) -> None:
         """Initialize the FairChemModel with specified configuration.
 
@@ -128,10 +128,10 @@
             trainer (str | None): Name of trainer class to use
             cpu (bool): Whether to use CPU instead of GPU for computation
             seed (int | None): Random seed for reproducibility
-            r_max (float | None): Maximum cutoff radius (overrides model default)
             dtype (torch.dtype | None): Data type to use for computation
             compute_stress (bool): Whether to compute stress tensor
-
+            pbc (bool): Whether to use periodic boundary conditions
+            disable_amp (bool): Whether to disable AMP
         Raises:
             RuntimeError: If both model_name and model are specified
             NotImplementedError: If local_cache is not set when model_name is used
@@ -150,6 +150,7 @@
         self._compute_stress = compute_stress
         self._compute_forces = True
         self._memory_scales_with = "n_atoms"
+        self.pbc = pbc
 
         if model_name is not None:
             if model is not None:
@@ -215,6 +216,7 @@
             )
 
         if "backbone" in config["model"]:
+            config["model"]["backbone"]["use_pbc"] = pbc
             config["model"]["backbone"]["use_pbc_single"] = False
             if dtype is not None:
                 try:
@@ -224,14 +226,19 @@
                             {"dtype": _DTYPE_DICT[dtype]}
                         )
                 except KeyError:
-                    print("dtype not found in backbone, using default float32")
+                    print(
+                        "WARNING: dtype not found in backbone, using default model dtype"
+                    )
         else:
+            config["model"]["use_pbc"] = pbc
             config["model"]["use_pbc_single"] = False
             if dtype is not None:
                 try:
                     config["model"].update({"dtype": _DTYPE_DICT[dtype]})
                 except KeyError:
-                    print("dtype not found in backbone, using default dtype")
+                    print(
+                        "WARNING: dtype not found in backbone, using default model dtype"
+                    )
 
         ### backwards compatibility with OCP v<2.0
         config = update_config(config)
@@ -257,8 +264,6 @@
             inference_only=True,
         )
 
-        self.trainer.model = self.trainer.model.eval()
-
         if dtype is not None:
             # Convert model parameters to specified dtype
             self.trainer.model = self.trainer.model.to(dtype=self.dtype)
@@ -275,6 +280,9 @@
         else:
             self.trainer.set_seed(seed)
 
+        if disable_amp:
+            self.trainer.scaler = None
+
         self.implemented_properties = list(self.config["outputs"])
 
         self._device = self.trainer.device
@@ -335,6 +343,12 @@
         if state.batch is None:
             state.batch = torch.zeros(state.positions.shape[0], dtype=torch.int)
 
+        if self.pbc != state.pbc:
+            raise ValueError(
+                "PBC mismatch between model and state. "
+                "For FairChemModel PBC needs to be defined in the model class."
+            )
+
         natoms = torch.bincount(state.batch)
         pbc = torch.tensor(
             [state.pbc, state.pbc, state.pbc] * len(natoms), dtype=torch.bool
@@ -350,9 +364,9 @@
             pbc=pbc,
         )
 
-        if self._dtype is not None:
-            self.data_object.pos = self.data_object.pos.to(self._dtype)
-            self.data_object.cell = self.data_object.cell.to(self._dtype)
+        if self.dtype is not None:
+            self.data_object.pos = self.data_object.pos.to(self.dtype)
+            self.data_object.cell = self.data_object.cell.to(self.dtype)
 
         predictions = self.trainer.predict(
             self.data_object, per_image=False, disable_tqdm=True

torch_sim/models/graphpes.py

@@ -154,15 +154,15 @@ def __init__(
                 model if isinstance(model, GraphPESModel) else load_model(model)  # type: ignore[arg-type]
             ),
         )
-        self._gp_model = _model.to(device=self._device, dtype=self._dtype)
+        self._gp_model = _model.to(device=self.device, dtype=self.dtype)
 
         self._compute_forces = compute_forces
         self._compute_stress = compute_stress
 
         self._properties: list[PropertyKey] = ["energy"]
-        if self._compute_forces:
+        if self.compute_forces:
             self._properties.append("forces")
-        if self._compute_stress:
+        if self.compute_stress:
             self._properties.append("stress")
 
         if self._gp_model.cutoff.item() < 0.5:

torch_sim/models/lennard_jones.py

@@ -138,11 +138,9 @@
         self.use_neighbor_list = use_neighbor_list
 
         # Convert parameters to tensors
-        self.sigma = torch.tensor(sigma, dtype=dtype, device=self._device)
-        self.cutoff = torch.tensor(
-            cutoff or 2.5 * sigma, dtype=dtype, device=self._device
-        )
-        self.epsilon = torch.tensor(epsilon, dtype=dtype, device=self._device)
+        self.sigma = torch.tensor(sigma, dtype=dtype, device=self.device)
+        self.cutoff = torch.tensor(cutoff or 2.5 * sigma, dtype=dtype, device=self.device)
+        self.epsilon = torch.tensor(epsilon, dtype=dtype, device=self.device)
 
     def unbatched_forward(
         self,
@@ -209,7 +207,7 @@
                 pbc=pbc,
             )
             # Mask out self-interactions
-            mask = torch.eye(positions.shape[0], dtype=torch.bool, device=self._device)
+            mask = torch.eye(positions.shape[0], dtype=torch.bool, device=self.device)
             distances = distances.masked_fill(mask, float("inf"))
             # Apply cutoff
             mask = distances < self.cutoff
@@ -233,14 +231,14 @@
 
         if self.per_atom_energies:
             atom_energies = torch.zeros(
-                positions.shape[0], dtype=self._dtype, device=self._device
+                positions.shape[0], dtype=self.dtype, device=self.device
             )
             # Each atom gets half of the pair energy
             atom_energies.index_add_(0, mapping[0], 0.5 * pair_energies)
             atom_energies.index_add_(0, mapping[1], 0.5 * pair_energies)
             results["energies"] = atom_energies
 
-        if self._compute_forces or self._compute_stress:
+        if self.compute_forces or self.compute_stress:
             # Calculate forces and apply cutoff
             pair_forces = lennard_jones_pair_force(
                 distances, sigma=self.sigma, epsilon=self.epsilon
@@ -250,15 +248,15 @@
             # Project forces along displacement vectors
             force_vectors = (pair_forces / distances)[:, None] * dr_vec
 
-            if self._compute_forces:
+            if self.compute_forces:
                 # Initialize forces tensor
                 forces = torch.zeros_like(positions)
                 # Add force contributions (f_ij on i, -f_ij on j)
                 forces.index_add_(0, mapping[0], -force_vectors)
                 forces.index_add_(0, mapping[1], force_vectors)
                 results["forces"] = forces
 
-            if self._compute_stress and cell is not None:
+            if self.compute_stress and cell is not None:
                 # Compute stress tensor
                 stress_per_pair = torch.einsum("...i,...j->...ij", dr_vec, force_vectors)
                 volume = torch.abs(torch.linalg.det(cell))
@@ -268,8 +266,8 @@
                 if self.per_atom_stresses:
                     atom_stresses = torch.zeros(
                         (state.positions.shape[0], 3, 3),
-                        dtype=self._dtype,
-                        device=self._device,
+                        dtype=self.dtype,
+                        device=self.device,
                     )
                     atom_stresses.index_add_(0, mapping[0], -0.5 * stress_per_pair)
                     atom_stresses.index_add_(0, mapping[1], -0.5 * stress_per_pair)

torch_sim/models/mace.py

@@ -160,8 +160,8 @@ def __init__(
         self.model = model.to(self._device)
         self.model = self.model.eval()
 
-        if self._dtype is not None:
-            self.model = self.model.to(dtype=self._dtype)
+        if self.dtype is not None:
+            self.model = self.model.to(dtype=self.dtype)
 
         if enable_cueq:
             print("Converting models to CuEq for acceleration")
@@ -334,8 +334,8 @@ def forward(  # noqa: C901
                 unit_shifts=unit_shifts,
                 shifts=shifts_list,
             ),
-            compute_force=self._compute_forces,
-            compute_stress=self._compute_stress,
+            compute_force=self.compute_forces,
+            compute_stress=self.compute_stress,
         )
 
         results = {}
@@ -348,13 +348,13 @@ def forward(  # noqa: C901
             results["energy"] = torch.zeros(self.n_systems, device=self.device)
 
         # Process forces
-        if self._compute_forces:
+        if self.compute_forces:
             forces = out["forces"]
             if forces is not None:
                 results["forces"] = forces.detach()
 
         # Process stress
-        if self._compute_stress:
+        if self.compute_stress:
             stress = out["stress"]
             if stress is not None:
                 results["stress"] = stress.detach()

torch_sim/models/mattersim.py

@@ -85,8 +85,8 @@ def __init__(
         self.model = model.to(self._device)
         self.model = self.model.eval()
 
-        if self._dtype is not None:
-            self.model = self.model.to(dtype=self._dtype)
+        if self.dtype is not None:
+            self.model = self.model.to(dtype=self.dtype)
 
         model_args = self.model.model.model_args
         self.two_body_cutoff = model_args["cutoff"]