When I run the 3D Diagram tutorial, an error occurs. I don't know how to use it.
Traceback (most recent call last):
File "D:\rubbihs\pyg\mol\3d\qm9.py", line 14, in
model = SphereNet(energy_and_force=False, cutoff=5.0, num_layers=4,
File "D:\down\anaconda\envs\pyg\lib\site-packages\dig\threedgraph\method\spherenet\spherenet.py", line 265, in init
self.emb = emb(num_spherical, num_radial, self.cutoff, envelope_exponent)
File "D:\down\anaconda\envs\pyg\lib\site-packages\dig\threedgraph\method\spherenet\spherenet.py", line 23, in init
self.dist_emb = dist_emb(num_radial, cutoff, envelope_exponent)
File "D:\down\anaconda\envs\pyg\lib\site-packages\dig\threedgraph\method\spherenet\features.py", line 178, in init
self.reset_parameters()
File "D:\down\anaconda\envs\pyg\lib\site-packages\dig\threedgraph\method\spherenet\features.py", line 181, in resetparameters
torch.arange(1, self.freq.numel() + 1, out=self.freq).mul(PI)
RuntimeError: a leaf Variable that requires grad is being used in an in-place operation.
limei0307
commented
2 years ago
When I run the 3D Diagram tutorial, an error occurs. I don't know how to use it.
Traceback (most recent call last): File "D:\rubbihs\pyg\mol\3d\qm9.py", line 14, in
model = SphereNet(energy_and_force=False, cutoff=5.0, num_layers=4,
File "D:\down\anaconda\envs\pyg\lib\site-packages\dig\threedgraph\method\spherenet\spherenet.py", line 265, in init
self.emb = emb(num_spherical, num_radial, self.cutoff, envelope_exponent)
File "D:\down\anaconda\envs\pyg\lib\site-packages\dig\threedgraph\method\spherenet\spherenet.py", line 23, in init
self.dist_emb = dist_emb(num_radial, cutoff, envelope_exponent)
File "D:\down\anaconda\envs\pyg\lib\site-packages\dig\threedgraph\method\spherenet\features.py", line 178, in init
self.reset_parameters()
File "D:\down\anaconda\envs\pyg\lib\site-packages\dig\threedgraph\method\spherenet\features.py", line 181, in resetparameters
torch.arange(1, self.freq.numel() + 1, out=self.freq).mul(PI)
RuntimeError: a leaf Variable that requires grad is being used in an in-place operation.