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minor fix for
```
root@9135585df2bb:/workspace# python3 examples/qm9_pretrained_schnet.py
Traceback (most recent call last):
File "examples/qm9_pretrained_schnet.py", line 17, in <module>
dataset = QM9(osp.join())
TypeError: join() missing 1 required positional argument: 'a'
```
after this minor fix and pip installing ase and schnet==1.0.0
i get:
```
Traceback (most recent call last):
File "examples/qm9_pretrained_schnet.py", line 22, in <module>
model, datasets = SchNet.from_qm9_pretrained(path, dataset, target)
File "/usr/local/lib/python3.8/dist-packages/torch_geometric/nn/models/schnet.py", line 252, in from_qm9_pretrained
net.readout = 'mean' if mean is True else 'add'
File "/usr/local/lib/python3.8/dist-packages/torch/nn/modules/module.py", line 1685, in __setattr__
raise TypeError("cannot assign '{}' as child module '{}' "
TypeError: cannot assign 'str' as child module 'readout' (torch.nn.Module or None expected)
```
if i set net.readout = None then it works and I get to the part of the
schnet that relies on torch cluster (which i will eventually make a part
of pyg-lib along with a bunch of other torch-* functionalities that are
needed to be moved to pyg-lib)
```
File "examples/qm9_pretrained_schnet.py", line 32, in <module>
pred = model(data.z, data.pos, data.batch)
File "/usr/local/lib/python3.8/dist-packages/torch/nn/modules/module.py", line 1533, in _call_impl
return forward_call(*args, **kwargs)
File "/usr/local/lib/python3.8/dist-packages/torch_geometric/nn/models/schnet.py", line 284, in forward
edge_index, edge_weight = self.interaction_graph(pos, batch)
File "/usr/local/lib/python3.8/dist-packages/torch/nn/modules/module.py", line 1533, in _call_impl
return forward_call(*args, **kwargs)
File "/usr/local/lib/python3.8/dist-packages/torch_geometric/nn/models/schnet.py", line 352, in forward
edge_index = radius_graph(pos, r=self.cutoff, batch=batch,
File "/usr/local/lib/python3.8/dist-packages/torch_geometric/nn/pool/__init__.py", line 210, in radius_graph
return torch_cluster.radius_graph(x, r, batch, loop, max_num_neighbors,
AttributeError: 'NoneType' object has no attribute 'radius_graph'
```
note that w/ schnet >= 2.0:
```
Traceback (most recent call last):
File "examples/qm9_pretrained_schnet.py", line 22, in <module>
model, datasets = SchNet.from_qm9_pretrained(path, dataset, target)
File "/usr/local/lib/python3.8/dist-packages/torch_geometric/nn/models/schnet.py", line 219, in from_qm9_pretrained
state = torch.load(path, map_location='cpu')
File "/usr/local/lib/python3.8/dist-packages/torch/serialization.py", line 817, in load
return _legacy_load(opened_file, map_location, pickle_module, **pickle_load_args)
File "/usr/local/lib/python3.8/dist-packages/torch/serialization.py", line 1045, in _legacy_load
result = unpickler.load()
File "/usr/lib/python3.8/pickle.py", line 1212, in load
dispatch[key[0]](self)
File "/usr/lib/python3.8/pickle.py", line 1528, in load_global
klass = self.find_class(module, name)
File "/usr/local/lib/python3.8/dist-packages/torch/serialization.py", line 850, in find_class
return super().find_class(mod_name, name)
File "/usr/local/lib/python3.8/dist-packages/pytorch_lightning/_graveyard/legacy_import_unpickler.py", line 24, in find_class
return super().find_class(new_module, name)
File "/usr/lib/python3.8/pickle.py", line 1579, in find_class
__import__(module, level=0)
ModuleNotFoundError: No module named 'schnetpack.atomistic.model'
```qm9_pretrained_schnet.py
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