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Install & Import issue
Hello, I try to install and use cormorant in my environment (Python 3.6)
First, install command suggested in the README pip install cormorant . is not working in my environment.
In addition, after installing cormorant via python setup.py install command,
import cormorant command is not working in Python following the error message below:
>>> import cormorant
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File "/home/sr6/kyuhyun9.lee/env_ML/lib/python3.6/site-packages/cormorant-0.1.0-py3.6.egg/cormorant/__init__.py", line 1, in <module>
from cormorant import cg_lib
File "/home/sr6/kyuhyun9.lee/env_ML/lib/python3.6/site-packages/cormorant-0.1.0-py3.6.egg/cormorant/cg_lib/__init__.py", line 8, in <module>
from cormorant.cg_lib.cg_ops_tau import cg_product_tau
File "/home/sr6/kyuhyun9.lee/env_ML/lib/python3.6/site-packages/cormorant-0.1.0-py3.6.egg/cormorant/cg_lib/cg_ops_tau.py", line 3, in <module>
from cormorant.so3_lib import SO3Tau
File "/home/sr6/kyuhyun9.lee/env_ML/lib/python3.6/site-packages/cormorant-0.1.0-py3.6.egg/cormorant/so3_lib/__init__.py", line 8, in <module>
from cormorant.so3_lib import so3_tau, so3_torch, so3_tensor
File "/home/sr6/kyuhyun9.lee/env_ML/lib/python3.6/site-packages/cormorant-0.1.0-py3.6.egg/cormorant/so3_lib/so3_torch.py", line 2, in <module>
import cormorant.so3_lib.rotations as rot
AttributeError: module 'cormorant' has no attribute 'so3_lib'
I manually change the line in problem
like below:
from cormorant.so3_lib import rotations as rotthen import process work without any error.
What is the reason of that problem? Version of Python in my environment?
If it is correct, it will be nice to change the README!
switch model from cpu/gpu to gpu/cpu
Dear author,
I try to use "model = model.to(device)", but it got the error
"device, dtype, non_blocking = torch._C._nn._parse_to(*args, **kwargs)
ValueError: too many values to unpack (expected 3)"
do you know how to change the device (e.g., cpu to gpu) for the CGModule model?
thanks a lot!
Does the Cormorant model results of MD17 in Table 1 only trained on geometry energies or both energies and forces?
In the table 1 of your paper, did you retrain all the SchNet, sGDML and GDML, SchNet model only on energy or on both energies and forces? Or taken the value from their original published literature.
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