diff --git a/matsciml/models/pyg/mace/wrapper/model.py b/matsciml/models/pyg/mace/wrapper/model.py index 385fbedc..e47c4184 100644 --- a/matsciml/models/pyg/mace/wrapper/model.py +++ b/matsciml/models/pyg/mace/wrapper/model.py @@ -152,7 +152,7 @@ def read_batch(self, batch: BatchDict) -> DataDict: # hacky way of letting MACE work for single graph if "batch" not in graph: from torch_geometric.data import Batch - + graph = Batch.from_data_list([graph]) assert hasattr(graph, "ptr"), "Graph is missing the `ptr` attribute!" # the name of these keys matches up with our `_forward`, and