Exclude mtt::aux:: quantities from composition models

src/metatrain/experimental/soap_bpnn/model.py

@@ -285,6 +285,8 @@ def forward(
             # at evaluation, we also add the composition contributions
             composition_contributions = self.composition_model(systems, outputs)
             for name in return_dict:
+                if name.startswith("mtt::aux::"):
+                    continue
                 return_dict[name] = metatensor.torch.add(
                     return_dict[name],
                     composition_contributions[name],

src/metatrain/utils/composition.py

@@ -194,6 +194,8 @@ def forward(
         device = systems[0].positions.device
 
         for output_name in outputs:
+            if output_name.startswith("mtt::aux::"):
+                continue
             if output_name not in self.output_to_output_index:
                 raise ValueError(
                     f"output key {output_name} is not supported by this composition "
@@ -210,6 +212,8 @@ def forward(
         # number of atoms per atomic type.
         targets_out: Dict[str, TensorMap] = {}
         for target_key, target in outputs.items():
+            if target_key.startswith("mtt::aux::"):
+                continue
             weights = self.weights[self.output_to_output_index[target_key]]
             targets_list = []
             sample_values: List[List[int]] = []