diff --git a/matdeeplearn/preprocessor/helpers.py b/matdeeplearn/preprocessor/helpers.py index b3cf157c..9d47b13e 100644 --- a/matdeeplearn/preprocessor/helpers.py +++ b/matdeeplearn/preprocessor/helpers.py @@ -72,7 +72,7 @@ def calculate_edges_master( cell = cell.view(1, 3, 3) edge_index, cell_offsets, neighbors = radius_graph_pbc( - r, n_neighbors, pos, cell, torch.tensor([len(pos)]), [True, True, True], offset_number + r, n_neighbors, pos, cell, torch.tensor([len(pos)], device = device), [True, True, True], offset_number ) ocp_out = get_pbc_distances(