add tests for deploy

src/graph_pes/deploy.py

@@ -1,5 +1,8 @@
-from contextlib import contextmanager
+from __future__ import annotations
 
+from pathlib import Path
+
+import e3nn
 import torch
 
 from graph_pes.core import GraphPESModel
@@ -60,7 +63,7 @@ def forward(self, graph: AtomicGraph) -> dict[str, torch.Tensor]:
         graph[keys._POSITIONS].requires_grad_(True)
         change_to_cell.requires_grad_(True)
 
-        local_energies = self.model.predict_local_energies(graph)
+        local_energies = self.model.predict_local_energies(graph).squeeze()
         props["local_energies"] = local_energies
         total_energy = torch.sum(local_energies)
         props["total_energy"] = total_energy
@@ -76,3 +79,12 @@ def forward(self, graph: AtomicGraph) -> dict[str, torch.Tensor]:
         for key in props:
             props[key] = props[key].double()
         return props
+
+    def __call__(self, graph: AtomicGraph) -> dict[str, torch.Tensor]:
+        return super().__call__(graph)
+
+
+def deploy_model(model: GraphPESModel, cutoff: float, path: str | Path):
+    lammps_model = LAMMPSModel(model, cutoff)
+    scripted_model = e3nn.util.jit.script(lammps_model)
+    torch.jit.save(scripted_model, path)

src/graph_pes/models/__init__.py

@@ -6,6 +6,7 @@
 
 from graph_pes.core import GraphPESModel
 
+from .e3nn.nequip import NequIP
 from .offsets import FixedOffset, LearnableOffset
 from .painn import PaiNN
 from .pairwise import LennardJones, LennardJonesMixture, Morse
@@ -19,6 +20,7 @@
     "TensorNet",
     "Morse",
     "LennardJonesMixture",
+    "NequIP",
     "FixedOffset",
     "LearnableOffset",
     "load_model",

src/graph_pes/models/distances.py

@@ -318,7 +318,7 @@ def __init__(self, n_features: int, cutoff: float, trainable: bool = True):
         super().__init__(n_features, cutoff, trainable)
 
         c = torch.exp(-torch.tensor(cutoff))
-        self.β = nn.Parameter(
+        self.beta = nn.Parameter(
             torch.ones(n_features) / (2 * (1 - c) / n_features) ** 2,
             requires_grad=trainable,
         )
@@ -329,7 +329,7 @@ def __init__(self, n_features: int, cutoff: float, trainable: bool = True):
 
     def expand(self, r: torch.Tensor) -> torch.Tensor:
         offsets = torch.exp(-r) - self.centers
-        return torch.exp(-self.β * offsets**2)
+        return torch.exp(-self.beta * offsets**2)
 
 
 class Envelope(nn.Module):

src/graph_pes/models/painn.py

@@ -58,7 +58,7 @@ def __init__(
             PolynomialEnvelope(cutoff),
         )
 
-        self.φ = MLP(
+        self.Phi = MLP(
             [internal_dim, internal_dim, internal_dim * 3],
             activation=nn.SiLU(),
         )
@@ -74,23 +74,25 @@ def forward(
         unit_vectors = neighbour_vectors(graph) / d  # (E, 3)
 
         # continous filter message creation
-        x_ij = self.filter_generator(d) * self.φ(scalar_embeddings)[neighbours]
+        x_ij = (
+            self.filter_generator(d) * self.Phi(scalar_embeddings)[neighbours]
+        )
         a, b, c = torch.split(x_ij, self.internal_dim, dim=-1)  # (E, D)
 
         # simple sum over neighbours to get scalar messages
-        Δs = torch.zeros_like(scalar_embeddings)  # (N, D)
-        Δs.scatter_add_(0, neighbours.view(-1, 1).expand_as(a), a)
+        delta_s = torch.zeros_like(scalar_embeddings)  # (N, D)
+        delta_s.scatter_add_(0, neighbours.view(-1, 1).expand_as(a), a)
 
         # create vector messages
         v_ij = b.unsqueeze(-1) * unit_vectors.unsqueeze(1)  # (E, D, 3)
         v_ij = v_ij + c.unsqueeze(-1) * vector_embeddings[neighbours]
 
-        Δv = torch.zeros_like(vector_embeddings)  # (N, D, 3)
-        Δv.scatter_add_(
+        delta_v = torch.zeros_like(vector_embeddings)  # (N, D, 3)
+        delta_v.scatter_add_(
             0, neighbours.unsqueeze(-1).unsqueeze(-1).expand_as(v_ij), v_ij
         )
 
-        return Δv, Δs  # (N, D, 3), (N, D)
+        return delta_v, delta_s  # (N, D, 3), (N, D)
 
 
 class VectorLinear(nn.Module):
@@ -144,13 +146,13 @@ def forward(
         a, b, c = torch.split(m, self.internal_dim, dim=-1)  # (N, D)
 
         # vector update:
-        Δv = u * a.unsqueeze(-1)  # (N, D, 3)
+        delta_v = u * a.unsqueeze(-1)  # (N, D, 3)
 
         # scalar update:
         dot = torch.sum(u * v, dim=-1)  # (N, D)
-        Δs = b + c * dot  # (N, D)
+        delta_s = b + c * dot  # (N, D)
 
-        return Δv, Δs
+        return delta_v, delta_s
 
 
 class PaiNN(GraphPESModel):
@@ -217,12 +219,14 @@ def predict_local_energies(self, graph: AtomicGraph) -> Tensor:
         scalar_embeddings = self.z_embedding(graph["atomic_numbers"])
 
         for interaction, update in zip(self.interactions, self.updates):
-            Δv, Δs = interaction(vector_embeddings, scalar_embeddings, graph)
-            vector_embeddings = vector_embeddings + Δv
-            scalar_embeddings = scalar_embeddings + Δs
-
-            Δv, Δs = update(vector_embeddings, scalar_embeddings)
-            vector_embeddings = vector_embeddings + Δv
-            scalar_embeddings = scalar_embeddings + Δs
+            delta_v, delta_s = interaction(
+                vector_embeddings, scalar_embeddings, graph
+            )
+            vector_embeddings = vector_embeddings + delta_v
+            scalar_embeddings = scalar_embeddings + delta_s
+
+            delta_v, delta_s = update(vector_embeddings, scalar_embeddings)
+            vector_embeddings = vector_embeddings + delta_v
+            scalar_embeddings = scalar_embeddings + delta_s
 
         return self.read_out(scalar_embeddings)

src/graph_pes/models/pairwise.py

@@ -145,8 +145,8 @@ def sigma(self):
     def interaction(
         self,
         r: torch.Tensor,
-        Z_i: Optional[torch.Tensor] = None,
-        Z_j: Optional[torch.Tensor] = None,
+        Z_i: Optional[torch.Tensor] = None,  # noqa: UP007
+        Z_j: Optional[torch.Tensor] = None,  # noqa: UP007
     ):
         """
         Evaluate the pair potential.
@@ -226,7 +226,12 @@ def a(self):
     def r0(self):
         return self._log_r0.exp()
 
-    def interaction(self, r: torch.Tensor, Z_i=None, Z_j=None):
+    def interaction(
+        self,
+        r: torch.Tensor,
+        Z_i: Optional[torch.Tensor] = None,  # noqa: UP007
+        Z_j: Optional[torch.Tensor] = None,  # noqa: UP007
+    ):
         """
         Evaluate the pair potential.
 
@@ -313,7 +318,11 @@ def interaction(self, r: Tensor, Z_i: Tensor, Z_j: Tensor) -> Tensor:
 
         sigma_j = self.sigma[Z_j].squeeze()  # (E)
         sigma_i = self.sigma[Z_i].squeeze()  # (E)
-        nu = self.nu[Z_i, Z_j].squeeze() if self.modulate_distances else 1
+        nu = (
+            self.nu[Z_i, Z_j].squeeze()
+            if self.modulate_distances
+            else torch.tensor(1)
+        )
         sigma = torch.where(
             cross_interaction,
             nu * (sigma_i + sigma_j) / 2,

src/graph_pes/nn.py

@@ -463,7 +463,8 @@ def register_Zs(self, Zs: list[int]):
         unique_Zs = sorted(set(Zs))
         if len(unique_Zs) != self.n_elements:
             raise ValueError(
-                f"Expected {self.n_elements} elements, got {unique_Zs}"
+                f"Expected {self.n_elements} elements, got "
+                f"{len(unique_Zs)}: {unique_Zs}"
             )
 
         for i, Z in enumerate(unique_Zs):

tests/test_deploy.py

@@ -0,0 +1,62 @@
+from __future__ import annotations
+
+from pathlib import Path
+
+import pytest
+import torch
+from ase.build import molecule
+from graph_pes.core import GraphPESModel
+from graph_pes.data.io import to_atomic_graph
+from graph_pes.deploy import deploy_model
+from graph_pes.graphs.operations import number_of_atoms
+from graph_pes.models import ALL_MODELS, NequIP
+
+CUTOFF = 1.5
+graph = to_atomic_graph(molecule("CH3CH2OH"), cutoff=CUTOFF)
+
+
+@pytest.mark.parametrize(
+    "model_klass",
+    ALL_MODELS,
+    ids=[model.__name__ for model in ALL_MODELS],
+)
+def test_deploy(model_klass: type[GraphPESModel], tmp_path: Path):
+    # 1. instantiate the model
+    kwargs = {"n_elements": 3} if model_klass is NequIP else {}
+    model = model_klass(**kwargs)
+    model.pre_fit([graph])  # required by some models before making predictions
+
+    # 2. deploy the model
+    save_path = tmp_path / "model.pt"
+    deploy_model(model, cutoff=CUTOFF, path=save_path)
+
+    # 3. load the model back in
+    loaded_model = torch.jit.load(save_path)
+    assert isinstance(loaded_model, torch.jit.ScriptModule)
+    assert loaded_model.get_cutoff() == CUTOFF
+
+    # 4. test outputs
+    outputs = loaded_model(
+        # mock the graph that would be passed through from LAMMPS
+        {
+            **graph,
+            "compute_virial": torch.tensor(True),
+            "debug": torch.tensor(False),
+        }
+    )
+    assert isinstance(outputs, dict)
+    assert set(outputs.keys()) == {
+        "total_energy",
+        "local_energies",
+        "forces",
+        "virial",
+    }
+    assert outputs["total_energy"].shape == torch.Size([])
+    assert outputs["local_energies"].shape == (number_of_atoms(graph),)
+    assert outputs["forces"].shape == graph["_positions"].shape
+    assert outputs["virial"].shape == (3, 3)
+
+    # 5. test that the deployment process hasn't changed the model's predictions
+    with torch.no_grad():
+        original_energy = model(graph).double()
+    assert torch.allclose(original_energy, outputs["total_energy"])

tests/test_lammps.py

@@ -0,0 +1,49 @@
+import pytest
+import torch
+from ase.build import molecule
+from graph_pes.core import get_predictions
+from graph_pes.data.io import to_atomic_graph
+from graph_pes.deploy import LAMMPSModel
+from graph_pes.graphs import keys
+from graph_pes.models import LennardJones
+
+
+@pytest.mark.parametrize(
+    "compute_virial",
+    [True, False],
+)
+def test_lammps_model(compute_virial: bool):
+    # generate a structure
+    structure = molecule("CH3CH2OH")
+    if compute_virial:
+        # ensure the structure has a cell
+        structure.center(vacuum=5.0)
+    graph = to_atomic_graph(structure, cutoff=1.5)
+
+    # create a normal model, and get normal predictions
+    model = LennardJones()
+    props: list[keys.LabelKey] = ["energy", "forces"]
+    if compute_virial:
+        props.append("stress")
+    outputs = get_predictions(model, graph, properties=props, training=False)
+
+    # create a LAMMPS model, and get LAMMPS predictions
+    lammps_model = LAMMPSModel(model)
+    lammps_graph: dict[str, torch.Tensor] = {
+        **graph,
+        "compute_virial": torch.tensor(compute_virial),
+        "debug": torch.tensor(False),
+    }  # type: ignore
+    lammps_outputs = lammps_model(lammps_graph)
+
+    # check outputs
+    if compute_virial:
+        assert "virial" in lammps_outputs
+        assert (
+            outputs["stress"].shape == lammps_outputs["virial"].shape == (3, 3)
+        )
+
+    assert torch.allclose(
+        outputs["energy"].float(),
+        lammps_outputs["total_energy"].float(),
+    )

tests/test_models.py

@@ -13,7 +13,7 @@
     number_of_atoms,
     number_of_edges,
 )
-from graph_pes.models import ALL_MODELS, LennardJones, Morse
+from graph_pes.models import ALL_MODELS, LennardJones, Morse, NequIP
 
 structures: list[Atoms] = read("tests/test.xyz", ":")  # type: ignore
 graphs = to_atomic_graphs(structures, cutoff=3)
@@ -65,17 +65,18 @@ def test_pre_fit():
     ids=[m.__name__ for m in ALL_MODELS],
 )
 def test_model_serialisation(model: type[GraphPESModel], tmp_path):
-    m = model()
-    m.pre_fit(graphs)
+    kwargs = {} if model is not NequIP else {"n_elements": 1}
+    m1 = model(**kwargs)
+    m1.pre_fit(graphs)
 
-    torch.save(m.state_dict(), tmp_path / "model.pt")
+    torch.save(m1.state_dict(), tmp_path / "model.pt")
 
-    m2 = model()
+    m2 = model(**kwargs)
     # check no errors occur
     m2.load_state_dict(torch.load(tmp_path / "model.pt"))
 
     # check predictions are the same
-    assert torch.allclose(m(graphs[0]), m2(graphs[0]))
+    assert torch.allclose(m1(graphs[0]), m2(graphs[0]))
 
 
 def test_addition():