diff --git a/alframework/ml_interfaces/hippynn_interface.py b/alframework/ml_interfaces/hippynn_interface.py index 6117180..cedf0e6 100644 --- a/alframework/ml_interfaces/hippynn_interface.py +++ b/alframework/ml_interfaces/hippynn_interface.py @@ -374,12 +374,7 @@ def train_HIPNN_model(model_dir, arrays = database.arr_dict arrays[species_key] = arrays[species_key].to(torch.int64) # or .long() - - min_dists = hippynn.pretraining.calculate_min_dists(database.arr_dict,species_key,coordinates_key,6.0,cell_name=cell_key,batch_size=256) - min_dists_flag = min_dists>network_params["dist_soft_min"] - for curK in database.arr_dict.keys(): - database.arr_dict[curK] = database.arr_dict[curK][min_dists_flag] - + n_atoms = ( arrays[species_key] # tensor .to(torch.bool) # cast to bool @@ -387,7 +382,7 @@ def train_HIPNN_model(model_dir, .sum(dim=1) # sum along atom axis ) - min_dists = hippynn.pretraining.calculate_min_dists(database.arr_dict,species_name=species_key,positions_name=coordinates_key,dist_hard_max=6.0,cell_name=cell_key,batch_size=256) + min_dists = hippynn.pretraining.calculate_min_dists(database.arr_dict,species_name=species_key,positions_name=coordinates_key,dist_hard_max=6.0,cell_name=cell_key,batch_size=256,device=device_cuda) min_dists_flag = min_dists>network_params["dist_soft_min"] for curK in database.arr_dict.keys(): database.arr_dict[curK] = database.arr_dict[curK][min_dists_flag]