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mzjb / DeepH-pack

Deep neural networks for density functional theory Hamiltonian.
GNU Lesser General Public License v3.0
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propagate() got an unexpected keyword argument 'distance' #82

Open Dengsongquanch opened 5 days ago

Dengsongquanch commented 5 days ago

When I run the run.sh in 3_train in example, there occurs the error below: Traceback (most recent call last): File "/public/home/yika/miniforge3/envs/deepH3/bin/deeph-train", line 8, in sys.exit(main()) File "/public/home/yika/miniforge3/envs/deepH3/lib/python3.9/site-packages/deeph/scripts/train.py", line 20, in main kernel.train(train_loader, val_loader, test_loader) File "/public/home/yika/miniforge3/envs/deepH3/lib/python3.9/site-packages/deeph/kernel.py", line 513, in train train_losses = self.kernel_fn(train_loader, 'TRAIN') File "/public/home/yika/miniforge3/envs/deepH3/lib/python3.9/site-packages/deeph/kernel.py", line 658, in kernel_fn output = self.model( File "/public/home/yika/miniforge3/envs/deepH3/lib/python3.9/site-packages/torch/nn/modules/module.py", line 1130, in _call_impl return forward_call(*input, kwargs) File "/public/home/yika/miniforge3/envs/deepH3/lib/python3.9/site-packages/deeph/model.py", line 633, in forward atom_fea, edge_fea = self.mp1(atom_fea0, edge_idx, edge_fea0, batch, distance, edge_vec) File "/public/home/yika/miniforge3/envs/deepH3/lib/python3.9/site-packages/torch/nn/modules/module.py", line 1130, in _call_impl return forward_call(*input, *kwargs) File "/public/home/yika/miniforge3/envs/deepH3/lib/python3.9/site-packages/deeph/model.py", line 406, in forward atom_fea = self.cgconv(atom_fea, edge_idx, edge_fea, batch, distance) File "/public/home/yika/miniforge3/envs/deepH3/lib/python3.9/site-packages/torch/nn/modules/module.py", line 1130, in _call_impl return forward_call(input, kwargs) File "/public/home/yika/miniforge3/envs/deepH3/lib/python3.9/site-packages/deeph/model.py", line 145, in forward out = self.propagate(edge_index, x=x, edge_attr=edge_attr, distance=distance, size=size) TypeError: propagate() got an unexpected keyword argument 'distance'

the version of my pyg is 2.6.1,should I make it lower than 2.6.1?

mzjb commented 5 days ago

Please consider using the package versions specified in the README (https://github.com/mzjb/DeepH-pack?tab=readme-ov-file#python).

Dengsongquanch commented 5 days ago

Please consider using the package versions specified in the README (https://github.com/mzjb/DeepH-pack?tab=readme-ov-file#python).

thank you. However, on our computer cluster, cuda is version 11.8, and pytorch1.9.1 can only find cuda11.1. Can a higher version of cuda be compatible with a lower version of pytorch?

mzjb commented 5 days ago

Yes, a higher system CUDA version (like 11.8) can be compatible with a lower version of PyTorch (like 1.9.1 with CUDA 11.1), as PyTorch typically uses its own built-in CUDA libraries.