Ask the model whether it has an uncertainty

The list of models with uncertainty estimates is gone, so the errors of
the force and stress ensembles now say what the documentation says, and
the calculator is asked whether the model provides an uncertainty at all.

Author: ppegolo

src/upet/calculator.py

@@ -374,9 +374,8 @@ def get_energy_ensemble(
         key = self._energy_ensemble_key
         if key is None:
             raise NotImplementedError(
-                "Energy ensemble is not available for the selected model. For "
-                "uncertainty estimates, please use one of the following models: "
-                f"{UPET_UQ_SUPPORTED_MODELS}"
+                "Energy ensemble is not available for the selected model. The "
+                "documentation lists the models providing uncertainty estimates."
             )
         return self._run_uq(atoms=atoms, per_atom=per_atom, key=key)
 
@@ -396,11 +395,11 @@ def _run_forces_stress_uq(
         assert compute_forces or compute_stress
 
         calc = self._base_calculator
-        if not calc._calculate_uncertainty:
+        if not self.supports_uncertainty:
             raise NotImplementedError(
-                "Forces/stress uncertainty and ensemble are not available for the "
-                "selected model. For uncertainty estimates, please use one of the "
-                f"following models: {UPET_UQ_SUPPORTED_MODELS}"
+                "Forces/stress uncertainty and ensemble are not available for "
+                "the selected model. The documentation lists the models "
+                "providing uncertainty estimates."
             )
 
         atoms = self._resolve_atoms(atoms)

tests/upet/test_uncertainty_quantification.py

@@ -62,11 +62,11 @@ def test_forces_stress_uncertainty_quantification(model_name):
             model=model_name,
             version=version,
         )
-        if f"{model_name}-v{version}" not in UPET_UQ_SUPPORTED_MODELS:
+        if not calc.supports_uncertainty:
             message = (
-                "Forces/stress uncertainty and ensemble are not available for the "
-                "selected model. For uncertainty estimates, please use one of the "
-                f"following models: {UPET_UQ_SUPPORTED_MODELS}"
+                "Forces/stress uncertainty and ensemble are not available for "
+                "the selected model. The documentation lists the models "
+                "providing uncertainty estimates."
             )
             with pytest.raises(NotImplementedError, match=f"^{re.escape(message)}$"):
                 calc.get_forces_uncertainty(atoms)