Changed list assignment to "assign_property" method

Author: aimat

kgcnn/data/base.py

@@ -93,7 +93,7 @@ def _attr_to_list(attr):
             elif isinstance(attr, str):
                 attr = [attr]
             if not isinstance(attr, list):
-                raise TypeError("Attribute name is neither list or string.")
+                raise TypeError("Attribute name is neither list nor string.")
             return attr
 
         # Loop over nodes in graph.

kgcnn/data/crystal.py

@@ -159,15 +159,15 @@ def read_in_memory(self, label_column_name: str = None):
             node_occ.append(occ)
             node_oxidation.append(oxi)
 
-        self.node_attributes = node_occ
-        self.node_oxidation = node_oxidation
-        self.node_number = [np.argmax(x, axis=-1) for x in node_occ]  # Only takes maximum occupation here!!!
-        self.node_symbol = node_symbol
-        self.node_coordinates = node_coordinates
-        self.graph_lattice_matrix = graph_lattice_matrix
-        self.graph_abc = graph_abc
-        self.graph_charge = graph_charge
-        self.graph_volume = graph_volume
+        self.assign_property("node_attributes", node_occ)
+        self.assign_property("node_oxidation", node_oxidation)
+        self.assign_property("node_number", [np.argmax(x, axis=-1) for x in node_occ])  # Only takes maximum occupation here!!!
+        self.assign_property("node_symbol", node_symbol)
+        self.assign_property("node_coordinates", node_coordinates)
+        self.assign_property("graph_lattice_matrix", graph_lattice_matrix)
+        self.assign_property("graph_abc", graph_abc)
+        self.assign_property("graph_charge", graph_charge)
+        self.assign_property("graph_volume", graph_volume)
 
         return self
 
@@ -183,9 +183,9 @@ def _set_dataset_range_from_structures(self, structs, radius: float = 4.0, numer
             range_indices.append(ridx)
             range_image.append(rimg)
             range_distance.append(rd)
-        self.range_indices = range_indices
-        self.range_image = range_image
-        self.range_attributes = range_distance
+        self.assign_property("range_indices", range_indices)
+        self.assign_property("range_image", range_image)
+        self.assign_property("range_attributes", range_distance)
 
     def set_range(self, max_distance: float = 4.0, max_neighbours=15, do_invert_distance=False,
                   self_loops=True, exclusive=True):

kgcnn/data/tudataset.py

@@ -154,14 +154,14 @@ def read_in_memory(self):
             nod_id, nod_counts = np.unique(x[:, 0], return_counts=True)
             node_degree[i][nod_id] = nod_counts
 
-        self.node_degree = node_degree
-        self.node_attributes = n_attr
-        self.edge_attributes = e_attr
-        self.graph_attributes = g_attr
-        self.edge_indices = edge_indices
-        self.node_labels = n_labels
-        self.edge_labels = e_labels
-        self.graph_labels = [x for x in g_labels]
+        self.assign_property("node_degree", node_degree)
+        self.assign_property("node_attributes", n_attr)
+        self.assign_property("edge_attributes", e_attr)
+        self.assign_property("graph_attributes", g_attr)
+        self.assign_property("edge_indices", edge_indices)
+        self.assign_property("node_labels", n_labels)
+        self.assign_property("edge_labels", e_labels)
+        self.assign_property("graph_labels", [x for x in g_labels])
 
         return self