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src/equisolve/utils/convert.py

@@ -43,18 +43,21 @@ def ase_to_tensormap(
         positions_gradients = None
 
     if stress is not None:
-        cell_gradients = [-f.arrays[stress] for f in frames]
+        cell_gradients = [-f.info[stress] for f in frames]
     else:
         cell_gradients = None
 
-    return properties_to_tensormap(values, positions_gradients, cell_gradients)
+    return properties_to_tensormap(
+        values, positions_gradients, cell_gradients, property_name=energy
+    )
 
 
 def properties_to_tensormap(
     values: List[float],
     positions_gradients: List[np.ndarray] = None,
     cell_gradients: List[np.ndarray] = None,
     is_structure_property: bool = True,
+    property_name: str = "property",
 ) -> TensorMap:
     """Create a :class:`equistore.TensorMap` from array like properties.
 
@@ -94,7 +97,7 @@ def properties_to_tensormap(
         values=np.asarray(values).reshape(-1, 1),
         samples=Labels(["structure"], np.arange(n_structures).reshape(-1, 1)),
         components=[],
-        properties=Labels(["property"], np.array([(0,)])),
+        properties=Labels([property_name], np.array([(0,)])),
     )
 
     if positions_gradients is not None:

tests/equisolve_tests/utils/convert.py

@@ -43,7 +43,7 @@ def test_ase_to_tensormap(self, energies, forces, stress):
             frame = ase.Atoms(self.n_atoms * "H")
             frame.info["energy"] = energies[i]
             frame.arrays["forces"] = forces[i]
-            frame.arrays["stress"] = stress[i]
+            frame.info["stress"] = stress[i]
             frames.append(frame)
 
         property_tm = ase_to_tensormap(frames, "energy", "forces", "stress")