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M3RG-IITD / MDBENCHGNN

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Equiformer forward simulation error #2

Open Vaibhav525 opened 1 year ago

Vaibhav525 commented 1 year ago

$ python scripts/md_simulation/equiformer/md_eq.py --model_path "/home/civil/bt 7/aspirin/epochs@4999_e@0.1360_f@0.3023.pth.tar" --init_conf_path "/home/civil/b 17/aspirin/init_config.xyz" --out_dir "/home/civil/btech/ce1180169/ResultsBM/equ mestep 0.5 --runsteps 1000 mp 500 --tim Traceback (most recent call last): File "/home/civil/btech/ce1180169/MDBENCHGNN/scripts/md_simulation/equiformer/ md_eq.py", line 15, in import nets File "./mdbenchgnn/models/equiformer/nets/init.py", line 3, in from .graph_attention_transformer import * File "./mdbenchgnn/models/equiformer/nets/graph_attention_transformer.py", lin e 10, in import torch_geometric File "/home/civil/btech/ce1180169/anaconda3/envs/neq_alg/lib/python3.9/site-pa ckages/torch_geometric/init.py", line 2, in import torch_geometric.data File "/home/civil/btech/ce1180169/anaconda3/envs/neq_alg/lib/python3.9/site-pa ckages/torch_geometric/data/init.py", line 48, in from torch_geometric.loader import NeighborSampler File "/home/civil/btech/ce1180169/anaconda3/envs/neq_alg/lib/python3.9/site-pa ckages/torch_geometric/loader/init.py", line 3, in from .dataloader import DataLoader File "/home/civil/btech/ce1180169/anaconda3/envs/neq_alg/lib/python3.9/site-pa ckages/torch_geometric/loader/dataloader.py", line 9, in from torch_geometric.data.datapipes import DatasetAdapter File "/home/civil/btech/ce1180169/anaconda3/envs/neq_alg/lib/python3.9/site-pa ckages/torch_geometric/data/datapipes.py", line 36, in class SMILESParser(IterDataPipe): File "/home/civil/btech/ce1180169/anaconda3/envs/neq_alg/lib/python3.9/site-pa ckages/torch/utils/data/_typing.py", line 273, in new return super().new(cls, name, bases, namespace, kwargs) # type: ignor e[call-overload] File "/home/civil/btech/ce1180169/anaconda3/envs/neq_alg/lib/python3.9/abc.py" , line 85, in new cls = super().new(mcls, name, bases, namespace, kwargs) File "/home/civil/btech/ce1180169/anaconda3/envs/neq_alg/lib/python3.9/site-pa ckages/torch/utils/data/_typing.py", line 373, in _dp_init_subclass raise TypeError("Expected 'Iterator' as the return annotation for __iter__ of {}" TypeError: Expected 'Iterator' as the return annotation for __iter__ of SMILES Parser, but found typing.Any