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