I just had TensotMol0.2 installed on our cluster.
Trying to run test reports an error:
(tensorflow) bash-4.2$ python ./samples/test.py
/apps/tensorflow/tensorflow/envs/tensorflow/lib/python3.6/site-packages/h5py/init.py:36: FutureWarning: Conversion of the second argument of issubdtype from float to np.floating is deprecated. In future, it will be treated as np.float64 == np.dtype(float).type.
from ._conv import register_converters as _register_converters
ፐℇℕЅ⦾Ɽ-ᙏ⦾ℒ 0.1
By using this software you accept the terms of the GNU public license in
COPYING, and agree to attribute the use of this software in publications as:
K.Yao, J. E. Herr, D. Toth, R. McIntyre, J. Garside, J. Parckhill. TensorMol 0.2 (2018)
Searching for Installed Optional Packages...
Pyscf is not installed -- no ab-initio sampling
MolEmb is not installed. Please cd C_API; sudo python setup.py install No module named 'MolEmb'
Traceback (most recent call last):
File "./samples/test.py", line 4, in
from TensorMol import
File "/lustre/fs0/groups/amasunov/TENSORMOL/TensorMol/TensorMol/init.py", line 28, in
from .Containers import
File "/lustre/fs0/groups/amasunov/TENSORMOL/TensorMol/TensorMol/Containers/init.py", line 4, in
from .Mol import *
File "/lustre/fs0/groups/amasunov/TENSORMOL/TensorMol/TensorMol/Containers/Mol.py", line 5, in
import MolEmb
ModuleNotFoundError: No module named 'MolEmb'
======= Accumulated Time Information =======
Category ||| Time Per Call ||| Total Elapsed
Total Time : 0.00516 s
~ Adios Homeshake ~
I just had TensotMol0.2 installed on our cluster. Trying to run test reports an error:
(tensorflow) bash-4.2$ python ./samples/test.py /apps/tensorflow/tensorflow/envs/tensorflow/lib/python3.6/site-packages/h5py/init.py:36: FutureWarning: Conversion of the second argument of issubdtype from
floattonp.floatingis deprecated. In future, it will be treated asnp.float64 == np.dtype(float).type. from ._conv import register_converters as _register_convertersBy using this software you accept the terms of the GNU public license in COPYING, and agree to attribute the use of this software in publications as:
K.Yao, J. E. Herr, D. Toth, R. McIntyre, J. Garside, J. Parckhill. TensorMol 0.2 (2018)
Searching for Installed Optional Packages... Pyscf is not installed -- no ab-initio sampling MolEmb is not installed. Please cd C_API; sudo python setup.py install No module named 'MolEmb'
Traceback (most recent call last): File "./samples/test.py", line 4, in
from TensorMol import
File "/lustre/fs0/groups/amasunov/TENSORMOL/TensorMol/TensorMol/init.py", line 28, in
from .Containers import
File "/lustre/fs0/groups/amasunov/TENSORMOL/TensorMol/TensorMol/Containers/init.py", line 4, in
from .Mol import *
File "/lustre/fs0/groups/amasunov/TENSORMOL/TensorMol/TensorMol/Containers/Mol.py", line 5, in
import MolEmb
ModuleNotFoundError: No module named 'MolEmb'
======= Accumulated Time Information =======
Category ||| Time Per Call ||| Total Elapsed
Total Time : 0.00516 s
~ Adios Homeshake ~