diff --git a/src/data.py b/src/data.py index 671537d..28a9049 100644 --- a/src/data.py +++ b/src/data.py @@ -141,15 +141,15 @@ def get(self, i): # Create dataset dataset = AtomsDataset(data_root_path, prop_csv_path) - dataset.process_data(z_cutoffs=[13., 20.], - node_features=[ - ["atomic_number", "dband_center"], - ["atomic_number", "reactivity"], - ["atomic_number", "reactivity"], - ], - edge_features=[ - ["bulk_bond_distance"], - ["surface_bond_distance"], - ["adsorbate_bond_distance"], - ]) + # dataset.process_data(z_cutoffs=[13., 20.], + # node_features=[ + # ["atomic_number", "dband_center"], + # ["atomic_number", "reactivity"], + # ["atomic_number", "reactivity"], + # ], + # edge_features=[ + # ["bulk_bond_distance"], + # ["surface_bond_distance"], + # ["adsorbate_bond_distance"], + # ]) print(dataset[0][-2].x) \ No newline at end of file