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Minor error report. During the sevenn_inference with the attached tmp3 file, I got error below. tmp3.txt (extracted from omat24 dataset)
Traceback (most recent call last):
File "/user/hansw/anaconda3/envs/ame=PLUMED7/bin/sevenn_inference", line 8, in <module>
sys.exit(main())
^^^^^^
File "/user/hansw/JM/Packages/SevenNet/sevenn/main/sevenn_inference.py", line 50, in main
inference(
File "/user/hansw/JM/Packages/SevenNet/sevenn/scripts/inference.py", line 249, in inference
for batch in tqdm(loader):
File "/user/hansw/anaconda3/envs/ame=PLUMED7/lib/python3.11/site-packages/tqdm/std.py", line 1181, in __iter__
for obj in iterable:
File "/user/hansw/anaconda3/envs/ame=PLUMED7/lib/python3.11/site-packages/torch/utils/data/dataloader.py", line 630, in __next__
data = self._next_data()
^^^^^^^^^^^^^^^^^
File "/user/hansw/anaconda3/envs/ame=PLUMED7/lib/python3.11/site-packages/torch/utils/data/dataloader.py", line 674, in _next_data
data = self._dataset_fetcher.fetch(index) # may raise StopIteration
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/user/hansw/anaconda3/envs/ame=PLUMED7/lib/python3.11/site-packages/torch/utils/data/_utils/fetch.py", line 54, in fetch
return self.collate_fn(data)
^^^^^^^^^^^^^^^^^^^^^
File "/user/hansw/anaconda3/envs/ame=PLUMED7/lib/python3.11/site-packages/torch_geometric/loader/dataloader.py", line 27, in __call__
return Batch.from_data_list(
^^^^^^^^^^^^^^^^^^^^^
File "/user/hansw/anaconda3/envs/ame=PLUMED7/lib/python3.11/site-packages/torch_geometric/data/batch.py", line 97, in from_data_list
batch, slice_dict, inc_dict = collate(
^^^^^^^^
File "/user/hansw/anaconda3/envs/ame=PLUMED7/lib/python3.11/site-packages/torch_geometric/data/collate.py", line 109, in collate
value, slices, incs = _collate(attr, values, data_list, stores,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/user/hansw/anaconda3/envs/ame=PLUMED7/lib/python3.11/site-packages/torch_geometric/data/collate.py", line 253, in _collate
value_dict[key], slice_dict[key], inc_dict[key] = _collate(
^^^^^^^^^
File "/user/hansw/anaconda3/envs/ame=PLUMED7/lib/python3.11/site-packages/torch_geometric/data/collate.py", line 239, in _collate
value = torch.tensor(values)
^^^^^^^^^^^^^^^^^^^^
TypeError: new(): invalid data type 'str'
The error seems to be caused by "elements=InF" in the datafile. This seems to be considered as infinity , not indium fluoride.
When I print the 'elements' key from the saved graph file, it says
*Dependencies
torch == 2.1.2
torch-geometric == 2.5.2
numpy == 1.26.4
sevenn == 0.10.1
Minor error report. During the sevenn_inference with the attached tmp3 file, I got error below.
tmp3.txt (extracted from omat24 dataset)
The error seems to be caused by "elements=InF" in the datafile. This seems to be considered as infinity , not indium fluoride.
When I print the 'elements' key from the saved graph file, it says
'elements': ['ZrCl', 'ZrCl', 'FeMoP', 'FeMoP', 'FeMoP', inf, 'KO', 'KO', inf, 'ErBRu', 'ZnPS', 'ZnPS', 'KO', inf]
And simply changing InF to arbitrary string removes the error.
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