Command line interface
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”.
usage: dpgen [-h]
{init_surf,init_bulk,auto_gen_param,init_reaction,run,run/report,collect,simplify,autotest,db}
...
Sub-commands:
init_surf
Generating initial data for surface systems.
dpgen init_surf [-h] PARAM [MACHINE]
Positional Arguments
- PARAM
parameter file, json/yaml format
- MACHINE
machine file, json/yaml format
init_bulk
Generating initial data for bulk systems.
dpgen init_bulk [-h] PARAM [MACHINE]
Positional Arguments
- PARAM
parameter file, json/yaml format
- MACHINE
machine file, json/yaml format
auto_gen_param
auto gen param.json
dpgen auto_gen_param [-h] PARAM
Positional Arguments
- PARAM
parameter file, json/yaml format
init_reaction
Generating initial data for reactive systems.
dpgen init_reaction [-h] PARAM [MACHINE]
Positional Arguments
- PARAM
parameter file, json/yaml format
- MACHINE
machine file, json/yaml format
run
Main process of Deep Potential Generator.
dpgen run [-h] [-d] PARAM MACHINE
Positional Arguments
- PARAM
parameter file, json/yaml format
- MACHINE
machine file, json/yaml format
Named Arguments
- -d, --debug
log debug info
Default: False
run/report
Report the systems and the thermodynamic conditions of the labeled frames.
dpgen run/report [-h] [-s] [-i] [-t] [-p PARAM] [-v] JOB_DIR
Positional Arguments
- JOB_DIR
the directory of the DP-GEN job,
Named Arguments
- -s, --stat-sys
count the labeled frames for each system
Default: False
- -i, --stat-iter
print the iteration candidate,failed,accurate count and fp calculation,success and fail count
Default: False
- -t, --stat-time
print the iteration time, warning!! assume model_devi parallel cores == 1
Default: False
- -p, --param
the json file provides DP-GEN paramters, should be located in JOB_DIR
Default: “param.json”
- -v, --verbose
being loud
Default: False
collect
Collect data.
dpgen collect [-h] [-p PARAMETER] [-v] [-m] [-s] JOB_DIR OUTPUT
Positional Arguments
- JOB_DIR
the directory of the DP-GEN job
- OUTPUT
the output directory of data
Named Arguments
- -p, --parameter
the json file provides DP-GEN paramters, should be located in JOB_DIR
Default: “param.json”
- -v, --verbose
print number of data in each system
Default: False
- -m, --merge
merge the systems with the same chemical formula
Default: False
- -s, --shuffle
shuffle the data systems
Default: False
simplify
Simplify data.
dpgen simplify [-h] [-d] PARAM MACHINE
Positional Arguments
- PARAM
parameter file, json/yaml format
- MACHINE
machine file, json/yaml format
Named Arguments
- -d, --debug
log debug info
Default: False
autotest
Auto-test for Deep Potential.
dpgen autotest [-h] [-d] TASK PARAM [MACHINE]
Positional Arguments
- TASK
task can be make, run or post
- PARAM
parameter file, json/yaml format
- MACHINE
machine file, json/yaml format
Named Arguments
- -d, --debug
log debug info
Default: False
db
Collecting data from DP-GEN.
dpgen db [-h] PARAM
Positional Arguments
- PARAM
parameter file, json format