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I'm trying to run a toy example of training using a toy dataset just to make sure I can get ase datasets working. I get this error when I try and run Nequip:
AttributeError: 'numpy.int64' object has no attribute 'unsqueeze'
The dataset I'm using is this (taken from the discussion #74):
dataset: ase
dataset_file_name: training.extxyz
ase_args:
format: extxyz
chemical_symbols:
- H
- C
- Al
Here is the full error output:
Processing dataset...
Traceback (most recent call last):
File "nequip/utils/auto_init.py", line 232, in instantiate
instance = builder(**positional_args, **final_optional_args)
File "nequip/data/dataset.py", line 880, in __init__
super().__init__(
File "nequip/data/dataset.py", line 166, in __init__
super().__init__(root=root, type_mapper=type_mapper)
File "nequip/data/dataset.py", line 50, in __init__
super().__init__(root=root, transform=type_mapper)
File "nequip/utils/torch_geometric/dataset.py", line 91, in __init__
self._process()
File "nequip/utils/torch_geometric/dataset.py", line 176, in _process
self.process()
File "nequip/data/dataset.py", line 218, in process
data = self.get_data()
File "nequip/data/dataset.py", line 971, in get_data
datas = reader(rank=0)
File "nequip/data/dataset.py", line 789, in _ase_dataset_reader
AtomicData.from_ase(atoms=atoms, **atomicdata_kwargs)
File "nequip/data/AtomicData.py", line 443, in from_ase
return cls.from_points(
File "nequip/data/AtomicData.py", line 330, in from_points
return cls(edge_index=edge_index, pos=torch.as_tensor(pos), **kwargs)
File "nequip/data/AtomicData.py", line 225, in __init__
_process_dict(kwargs)
File "nequip/data/AtomicData.py", line 155, in _process_dict
kwargs[k] = v.unsqueeze(-1)
AttributeError: 'numpy.int64' object has no attribute 'unsqueeze'
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "nequip-train", line 8, in <module>
sys.exit(main())
File "nequip/scripts/train.py", line 72, in main
trainer = fresh_start(config)
File "nequip/scripts/train.py", line 148, in fresh_start
dataset = dataset_from_config(config, prefix="dataset")
File "nequip/data/_build.py", line 78, in dataset_from_config
instance, _ = instantiate(
File "nequip/utils/auto_init.py", line 234, in instantiate
raise RuntimeError(
RuntimeError: Failed to build object with prefix `dataset` using builder `ASEDataset`
I'm running it on a mac. Here are details of the environment:
The example is only for showing the format. The values are not physical as you can see the position coordinate is larger than the lattice vectors. Please use your own xyz file.
I'm trying to run a toy example of training using a toy dataset just to make sure I can get ase datasets working. I get this error when I try and run Nequip:
AttributeError: 'numpy.int64' object has no attribute 'unsqueeze'
The dataset I'm using is this (taken from the discussion #74):
Here is the data section of my .yaml:
Here is the full error output:
I'm running it on a mac. Here are details of the environment:
Thanks
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