Command line interface

DPGEN2: concurrent learning workflow generating the machine learning potential energy models.

usage: dpgen2 [-h] [--version]
              {submit,resubmit,showkey,status,download,watch} ...

Named Arguments

--version: show program’s version number and exit

Valid subcommands

command: Possible choices: submit, resubmit, showkey, status, download, watch

Sub-commands

submit

Submit DPGEN2 workflow

dpgen2 submit [-h] [-o] CONFIG

Positional Arguments

CONFIG: the config file in json format defining the workflow.

Named Arguments

-o, --old-compatible

compatible with old-style input script used in dpgen2 < 0.0.6.

Default: False

resubmit

Submit DPGEN2 workflow resuing steps from an existing workflow

dpgen2 resubmit [-h] [-l] [--reuse REUSE [REUSE ...]] [-o] CONFIG ID

Positional Arguments

CONFIG: the config file in json format defining the workflow.
ID: the ID of the existing workflow.

Named Arguments

-l, --list

list the Steps of the existing workflow.

Default: False

--reuse

specify which Steps to reuse.

-o, --old-compatible

compatible with old-style input script used in dpgen2 < 0.0.6.

Default: False

showkey

Print the keys of the successful DPGEN2 steps

dpgen2 showkey [-h] CONFIG ID

Positional Arguments

CONFIG: the config file in json format.
ID: the ID of the existing workflow.

status

Print the status (stage, iteration, convergence) of the DPGEN2 workflow

dpgen2 status [-h] CONFIG ID

Positional Arguments

CONFIG: the config file in json format.
ID: the ID of the existing workflow.

download

Download the artifacts of DPGEN2 steps

dpgen2 download [-h] [-k KEYS [KEYS ...]] [-p PREFIX] CONFIG ID

Positional Arguments

CONFIG: the config file in json format.
ID: the ID of the existing workflow.

Named Arguments

-k, --keys: the keys of the downloaded steps. If not provided download all artifacts
-p, --prefix: the prefix of the path storing the download artifacts

watch

Watch a DPGEN2 workflow

dpgen2 watch [-h] [-k KEYS [KEYS ...]] [-f FREQUENCY] [-d] [-p PREFIX]
             CONFIG ID

Positional Arguments

CONFIG: the config file in json format.
ID: the ID of the existing workflow.

Named Arguments

-k, --keys

the subkey to watch. For example, ‘prep-run-train’ ‘prep-run-lmp’

Default: [‘prep-run-train’, ‘prep-run-lmp’, ‘prep-run-fp’, ‘collect-data’]

-f, --frequency

the frequency of workflow status query. In unit of second

Default: 600.0

-d, --download

whether to download artifacts of a step when it finishes

Default: False

-p, --prefix

the prefix of the path storing the download artifacts