Changed test case in models.py

GreeleyGroup · Sep 26, 2023 · a2cfa7b · a2cfa7b
1 parent 6f606c2
commit a2cfa7b
Showing 1 changed file with 2 additions and 11 deletions.
diff --git a/src/models.py b/src/models.py
@@ -374,7 +374,7 @@ def get_embeddings(self, data_objects):
     atoms = read(data_root_path / "Pt_3_Rh_9_-7-7-S.cif")
     datapoint = AtomsDatapoints(atoms)
     datapoint.process_data(
-        z_cutoffs=[13.0, 20.0],
+        layer_cutoffs=[3, 6],
         node_features=[
             ["atomic_number", "dband_center"],
             ["atomic_number", "reactivity"],
@@ -392,35 +392,26 @@ def get_embeddings(self, data_objects):
     partition_configs = [
         {
             "n_conv": 3,
-            "n_hidden": 3,
-            "hidden_size": 30,
             "conv_size": 40,
-            "dropout": 0.1,
             "num_node_features": data_objects[0].num_node_features,
             "num_edge_features": data_objects[0].num_edge_features,
             "conv_type": "CGConv",
         },
         {
             "n_conv": 3,
-            "n_hidden": 3,
-            "hidden_size": 30,
             "conv_size": 40,
-            "dropout": 0.1,
             "num_node_features": data_objects[1].num_node_features,
             "num_edge_features": data_objects[1].num_edge_features,
             "conv_type": "CGConv",
         },
         {
             "n_conv": 3,
-            "n_hidden": 3,
-            "hidden_size": 30,
             "conv_size": 40,
-            "dropout": 0.1,
             "num_node_features": data_objects[2].num_node_features,
             "num_edge_features": data_objects[2].num_edge_features,
             "conv_type": "CGConv",
         },
     ]
-    net = MultiGCN(partition_configs)
+    net = SlabGCN(partition_configs)
     result_dict = net(data_objects)
     print(result_dict)