Merge pull request #337 from laserkelvin/batchschema-pyg-collate-fix

`BatchSchema` collate fix for PyG graphs

matsciml/datasets/schema.py

@@ -1076,7 +1076,7 @@ def collate_samples_into_batch_schema(samples: list[DataSampleSchema]) -> object
         Instance of a ``BatchSchema`` object. This is not explicitly annotated
         since the model/class is defined dynamically based off incoming data.
     """
-    ref_schema = samples[0].schema()
+    ref_schema = samples[0].model_json_schema()
     # initial keys are going to hold the main structure of the schema
     schema_to_generate = {
         "num_atoms": (NDArray[Shape["*"], int] | torch.LongTensor, ...),
@@ -1103,7 +1103,7 @@ def collate_samples_into_batch_schema(samples: list[DataSampleSchema]) -> object
                     schema_to_generate[key] = (type(data), ...)
                     collected_data[key] = data
                 collected_data["num_edges"] = _concatenate_data_list(
-                    [sample.graph.batch_num_edges() for sample in samples]
+                    [sample.graph.edge_index.size(-1) for sample in samples]
                 ).long()
         else:
             from dgl import DGLGraph, batch