Closed DM0815 closed 1 year ago
It shows that the installation is unsuccessful.
Consider using the absolute path to the environment.
(base) root@bohrium-11339-1001291:~# conda info --envs
# conda environments:
#
base * /opt/miniconda
/root/dpgen
(base) root@bohrium-11339-1001291:~# conda activate /root/dpgen
(/root/dpgen) root@bohrium-11339-1001291:~# dpgen
/root/dpgen/lib/python3.8/site-packages/paramiko/transport.py:219: CryptographyDeprecationWarning: Blowfish has been deprecated
"class": algorithms.Blowfish,
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/dpgen/lib/python3.8/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; "
DeepModeling
------------
Version: 0.10.6
Date: Jul-11-2022
Path: /root/dpgen/lib/python3.8/site-packages/dpgen
Dependency
------------
numpy 1.22.3 /root/dpgen/lib/python3.8/site-packages/numpy
dpdata 0.2.7 /root/dpgen/lib/python3.8/site-packages/dpdata
pymatgen unknown version or path
monty 2022.4.26 /root/dpgen/lib/python3.8/site-packages/monty
ase 3.22.1 /root/dpgen/lib/python3.8/site-packages/ase
paramiko 2.8.1 /root/dpgen/lib/python3.8/site-packages/paramiko
custodian 2022.5.26 /root/dpgen/lib/python3.8/site-packages/custodian
Reference
------------
Please cite:
Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, and Weinan E,
DP-GEN: A concurrent learning platform for the generation of reliable deep learning
based potential energy models, Computer Physics Communications, 2020, 107206.
------------
Description
------------
usage: dpgen [-h]
{init_surf,init_bulk,auto_gen_param,init_reaction,run,run/report,collect,simplify,autotest,db}
...
dpgen is a convenient script that uses DeepGenerator to prepare initial data,
drive DeepMDkit and analyze results. This script works based on several sub-
commands with their own options. To see the options for the sub-commands, type
"dpgen sub-command -h".
positional arguments:
{init_surf,init_bulk,auto_gen_param,init_reaction,run,run/report,collect,simplify,autotest,db}
init_surf Generating initial data for surface systems.
init_bulk Generating initial data for bulk systems.
auto_gen_param auto gen param.json
init_reaction Generating initial data for reactive systems.
run Main process of Deep Potential Generator.
run/report Report the systems and the thermodynamic conditions of
the labeled frames.
collect Collect data.
simplify Simplify data.
autotest Auto-test for Deep Potential.
db Collecting data from DP-GEN.
optional arguments:
-h, --help show this help message and exit
Got it. Thanks
I download the offilne package dpgen, and sh command. beacues my serve is out of line. But when I conduct dpgen -h,which reminds that bash:dpgen: command not found... I don;t know how to activate. I didn't find the activate file in bin of dpgen. What should I do.?Thanks~