forgot to undo some changes

Author: pfebrer

metatomic-torch/include/metatomic/torch/model.hpp

@@ -91,8 +91,6 @@ class METATOMIC_TORCH_EXPORT ModelOutputHolder: public torch::CustomClassHolder
     /// set the unit of the output
     void set_unit(std::string unit);
 
-    /// bool get_per_atom() const;
-
     /// Which kind of sample this output is. E.g. "system", "atom", "atom_pair"...
     std::string sample_kind;
     const std::string& get_sample_kind() const {
@@ -102,7 +100,7 @@ class METATOMIC_TORCH_EXPORT ModelOutputHolder: public torch::CustomClassHolder
 
     // For backward compatibility.
     void set_per_atom(bool per_atom);
-    bool per_atom() const;
+    bool get_per_atom() const;
 
     /// Which gradients should be computed eagerly and stored inside the output
     /// `TensorMap`

python/metatomic_torch/tests/outputs.py

@@ -13,6 +13,7 @@
     System,
 )
 
+
 def test_sample_kind():
     """Checks that ``sample_kind`` and ``per_atom`` are always
     consistent with each other.
@@ -56,13 +57,14 @@ def test_sample_kind():
     with pytest.raises(ValueError):
         ModelOutput(sample_kind="invalid_value")
 
-    # Initialize model output with sample_kind="atom_pair" 
+    # Initialize model output with sample_kind="atom_pair"
     # and check that per_atom can not be retrieved
     output = ModelOutput(sample_kind="atom_pair")
     assert output.sample_kind == "atom_pair"
     with pytest.raises(ValueError):
         _ = output.per_atom
 
+
 @pytest.fixture
 def system():
     return System(