Fix silent error when running NotImplemented functions

src/atomate2/ase/jobs.py

@@ -89,12 +89,12 @@ def run_ase(
             A previous calculation directory to copy output files from. Unused, just
                 added to match the method signature of other makers.
         """
-        return NotImplemented
+        raise NotImplementedError
 
     @property
     def calculator(self) -> Calculator:
         """ASE calculator, method to be implemented in subclasses."""
-        return NotImplemented
+        raise NotImplementedError
 
 
 @dataclass

src/atomate2/ase/md.py

@@ -383,7 +383,7 @@ def _callback(dyn: MolecularDynamics = md_runner) -> None:
     @property
     def calculator(self) -> Calculator:
         """ASE calculator, to be overwritten by user."""
-        return NotImplemented
+        raise NotImplementedError
 
 
 @dataclass

src/atomate2/forcefields/utils.py

@@ -87,6 +87,9 @@ def ase_calculator(calculator_meta: str | dict, **kwargs: Any) -> Calculator | N
         calc_cls = MontyDecoder().decode(json.dumps(calculator_meta))
         calculator = calc_cls(**kwargs)
 
+    if calculator is None:
+        raise ValueError("Could not create ASE calculator.")
+
     return calculator
 
 

tests/forcefields/test_utils.py

@@ -17,6 +17,11 @@ def test_ext_load(force_field: str):
     assert calc_from_decode.parameters == calc_from_preset.parameters == {}
 
 
+def test_raises_error():
+    with pytest.raises(ValueError, match="Could not create"):
+        ase_calculator("not_a_calculator")
+
+
 def test_m3gnet_pot():
     import matgl
     from matgl.ext.ase import PESCalculator