Stricter tests for model inputs (#142)

Author: GardevoirX

python/metatomic_torch/metatomic/torch/ase_calculator.py

@@ -985,14 +985,24 @@ def _get_ase_input(
         )
 
     values = infos["getter"](atoms)
-    values = torch.tensor(
-        values[:, :, None] if values.ndim == 2 else values[None, :, None]
-    )
+    if values.shape[0] != len(atoms):
+        raise NotImplementedError(
+            f"The model requested the '{name}' input, "
+            f"but the data is not per-atom (shape {values.shape}). "
+        )
+    # Shape: (n_atoms, n_components) -> (n_atoms, n_components, /* n_properties */ 1)
+    # for metatensor
+    values = torch.tensor(values[..., None])
 
     tblock = TensorBlock(
         values,
-        samples=Labels.range("atoms", values.shape[0]),
-        components=[Labels.range("components", values.shape[1])]
+        samples=Labels(
+            ["system", "atom"],
+            torch.vstack(
+                [torch.full((values.shape[0],), 0), torch.arange(values.shape[0])]
+            ).T,
+        ),
+        components=[Labels(["xyz"], torch.arange(values.shape[1]).reshape(-1, 1))]
         if values.shape[1] != 1
         else [],
         properties=Labels(

python/metatomic_torch/tests/ase_calculator.py

@@ -853,17 +853,19 @@ def test_additional_input(atoms):
     )
     MaxwellBoltzmannDistribution(atoms, temperature_K=300.0)
     atoms.set_initial_charges([0.0] * len(atoms))
-    calculator = MetatomicCalculator(model)
+    calculator = MetatomicCalculator(model, check_consistency=True)
     results = calculator.run_model(atoms, outputs)
     for k, v in results.items():
         head, prop = k.split("::", maxsplit=1)
         assert head == "extra"
         assert prop in inputs
         assert len(v.keys.names) == 1
         assert v.get_info("quantity") == inputs[prop].quantity
-        shape = v[0].values.numpy().shape
+        values = v[0].values.numpy()
+        shape = values.shape
+        assert shape[0] == len(atoms), f"Expected {len(atoms)} values, got {shape[0]}"
         assert np.allclose(
-            v[0].values.numpy(),
+            values,
             ARRAY_QUANTITIES[prop]["getter"](atoms).reshape(shape)
-            * (10 if prop == "velocity" else 1),  # ase velocity is in nm/fs
+            * (10 if prop == "velocity" else 1),  # ase velocity is in nm/fs, not A/fs
         )