tweak traditional builder

cat_scaling/relation/builder.py

@@ -171,8 +171,8 @@ def _builder(
         return coefs, intercept, metrics
 
     def build_traditional(self, descriptors: Descriptors) -> EadsRelation:
-        """Build scaling relations the traditional way, where each adsorbate is
-        approximated by a single descriptor within each group.
+        """Build scaling relations the traditional way, where each adsorbate
+        is approximated by a single descriptor within each group.
 
         Returns:
             Relation: A Relation object containing coefficients and metrics
@@ -181,8 +181,6 @@ def build_traditional(self, descriptors: Descriptors) -> EadsRelation:
 
         # Get "groups" property from data
         groups = descriptors.groups
-        if groups is None:
-            raise ValueError("Must set groups before build traditional.")
 
         coefficients_dict = {}
         intercepts_dict = {}

tests/relation/test_builder.py

@@ -18,13 +18,9 @@ def setup_data_load(self):
         test_df = pd.read_csv(self.test_data_csv, index_col=[0], header=[0])
         self.eads = Eads(test_df)
 
-    def test_properties(self):
-        # TODO: need update
-        pass
-
-    def test_invalid_properties(self):
-        # TODO
-        pass
+    def test_invalid_data(self):
+        with pytest.raises(TypeError, match="Expect data as 'Eads' type"):
+            Builder(data="data")
 
     def test_build_composite_descriptor(self):
         builder = Builder(self.eads)
@@ -49,6 +45,11 @@ def test_build_composite_descriptor(self):
 
         assert np.allclose(comp_des_2, np.array([0, 0.1, 0.2, 0.3, 0.4, 0.5]))
 
+        # Test invalid ratio sum (should sum to 1.0)
+        with pytest.raises(ValueError, match="Ratios should sum to 1.0"):
+            builder._build_composite_descriptor({"*A": 0.5, "*D": 0})
+
+
     def test_builder(self):
         # Prepare Builder
         builder = Builder(self.eads)
@@ -76,7 +77,7 @@ def test_build_traditional(self):
         builder = Builder(self.eads)
 
         # Define descriptors
-        descriptors = Descriptors({"*A": ["*B"]})
+        descriptors = Descriptors(groups={"*A": ["*B"]})
 
         # Test build *B with descriptor *A
         relation = builder.build_traditional(descriptors)
@@ -90,6 +91,13 @@ def test_build_traditional(self):
         # Check descriptor ratio
         assert isclose(relation.ratios["*B"]["*A"], 1.0, abs_tol=0.01)
 
+    def test_build_traditional_invalid(self):
+        with pytest.raises(ValueError, match="Group member for traditional builder cannot be None"):
+            descriptors = Descriptors(groups={"*A": None})
+
+            builder = Builder(self.eads)
+            builder.build_traditional(descriptors)
+
     def test_build_adaptive(self):
         """Test build with adaptive descriptor method.