SimonkingCat
commented
1 year ago NOTE: Some configuration directories are not set up yet: /root/.gromacswrapper /root/.gromacswrapper/qscripts /root/.gromacswrapper/templates NOTE: You can create the configuration file and directories with:
import gromacs gromacs.config.setup() /root/anaconda3/envs/deepmd/lib/python3.10/site-packages/gromacs/init.py:286: GromacsImportWarning: Some Gromacs commands were NOT found; maybe source GMXRC first? The following are missing: ['release']
warnings.warn("Some Gromacs commands were NOT found; "
Traceback (most recent call last):
File "/root/.local/bin/dpgen", line 5, in
wanghan-iapcm
(deepmd) dpgen /root/anaconda3/envs/deepmd/lib/python3.10/site-packages/gromacs/init.py:286: GromacsImportWarning: Some Gromacs commands were NOT found; maybe source GMXRC first? The following are missing: ['release']
warnings.warn("Some Gromacs commands were NOT found; " Traceback (most recent call last): File "/root/.local/bin/dpgen", line 5, in
from dpgen.main import main
File "/root/.local/lib/python3.10/site-packages/dpgen/main.py", line 15, in
from dpgen.auto_test.run import gen_test
File "/root/.local/lib/python3.10/site-packages/dpgen/auto_test/run.py", line 9, in
from dpgen.auto_test.common_prop import make_property, run_property, post_property
File "/root/.local/lib/python3.10/site-packages/dpgen/auto_test/common_prop.py", line 11, in
from dpgen.auto_test.Interstitial import Interstitial
File "/root/.local/lib/python3.10/site-packages/dpgen/auto_test/Interstitial.py", line 7, in
from pymatgen.analysis.defects.generators import InterstitialGenerator
ModuleNotFoundError: No module named 'pymatgen.analysis.defects'