Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Dpgen cannot be installed #1026

Closed
SimonkingCat opened this issue Nov 9, 2022 · 2 comments · Fixed by #963
Closed

Dpgen cannot be installed #1026

SimonkingCat opened this issue Nov 9, 2022 · 2 comments · Fixed by #963
Labels
bug Something isn't working

Comments

@SimonkingCat
Copy link

(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'

@SimonkingCat SimonkingCat added the wontfix This will not be worked on label Nov 9, 2022
@SimonkingCat
Copy link
Author

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
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'

@wanghan-iapcm
Copy link
Contributor

wanghan-iapcm commented Nov 9, 2022

you may have to install the latest dpgen on devel branch or downgrade pymatgen to e.g. 2019.1.13, 2019.7.30

see also #963

@njzjz njzjz added bug Something isn't working and removed wontfix This will not be worked on labels Nov 10, 2022
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working
Projects
None yet
Development

Successfully merging a pull request may close this issue.

3 participants