Command line interface

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

usage: dpgen2 [-h] [-v]
              {submit,resubmit,showkey,status,download,watch,gui,terminate,stop,suspend,delete,retry,resume,restart}
              ...

Named Arguments

-v, --version

show program’s version number and exit

Valid subcommands

command

Possible choices: submit, resubmit, showkey, status, download, watch, gui, terminate, stop, suspend, delete, retry, resume, restart

Sub-commands

submit

Submit DPGEN2 workflow

dpgen2 submit [-h] CONFIG

Positional Arguments

CONFIG

the config file in json format defining the workflow.

resubmit

Submit DPGEN2 workflow resuing steps from an existing workflow

dpgen2 resubmit [-h] [-l] [-u REUSE [REUSE ...]] [-k] [-f] 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

-u, --reuse

specify which Steps to reuse.

-k, --keep-schedule

if set then keep schedule of the old workflow. otherwise use the schedule defined in the input file

Default: False

-f, --fold

if set then super OPs are folded to be reused in the new workflow

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

Typically there are three ways of using the command

1. list all supported steps and their input/output artifacts $ dpgen2 download CONFIG ID -l

2. donwload all the input/output of all the steps. $ dpgen2 download CONFIG ID

3. donwload specified input/output artifacts of certain steps. For example $ dpgen2 download CONFIG ID -i 0-8 8 9 -d prep-run-train/input/init_data prep-run-lmp/output/trajs

The command will download the init_data of prep-run-train’s input and trajs of the prep-run-lmp’s output from iterations 0 to 9 (by -i 0-8 8 9). The supported step and the names of input/output can be checked by the -l flag.

dpgen2 download [-h] [-l] [-k KEYS [KEYS ...]]
                [-i ITERATIONS [ITERATIONS ...]]
                [-d STEP_DEFINITIONS [STEP_DEFINITIONS ...]] [-p PREFIX] [-n]
                CONFIG ID

Positional Arguments

CONFIG

the config file in json format.

ID

the ID of the existing workflow.

Named Arguments

-l, --list-supported

list all supported steps artifacts

Default: False

-k, --keys

the keys of the downloaded steps. If not provided download all artifacts

-i, --iterations

the iterations to be downloaded, support ranging expression as 0-10.

-d, --step-definitions

the definition for downloading step artifacts

-p, --prefix

the prefix of the path storing the download artifacts

-n, --no-check-point

if specified, download regardless whether check points exist.

Default: True

watch

Watch a DPGEN2 workflow

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

-n, --no-check-point

if specified, download regardless whether check points exist.

Default: True

gui

Serve DP-GUI.

dpgen2 gui [-h] [-p PORT] [--bind_all]

Named Arguments

-p, --port

The port to serve DP-GUI on.

Default: 6042

--bind_all

Serve on all public interfaces. This will expose your DP-GUI instance to the network on both IPv4 and IPv6 (where available).

Default: False

terminate

Terminate a DPGEN2 workflow.

dpgen2 terminate [-h] CONFIG ID

Positional Arguments

CONFIG

the config file in json format.

ID

the ID of the workflow.

stop

Stop a DPGEN2 workflow.

dpgen2 stop [-h] CONFIG ID

Positional Arguments

CONFIG

the config file in json format.

ID

the ID of the workflow.

suspend

Suspend a DPGEN2 workflow.

dpgen2 suspend [-h] CONFIG ID

Positional Arguments

CONFIG

the config file in json format.

ID

the ID of the workflow.

delete

Delete a DPGEN2 workflow.

dpgen2 delete [-h] CONFIG ID

Positional Arguments

CONFIG

the config file in json format.

ID

the ID of the workflow.

retry

Retry a DPGEN2 workflow.

dpgen2 retry [-h] CONFIG ID

Positional Arguments

CONFIG

the config file in json format.

ID

the ID of the workflow.

resume

Resume a DPGEN2 workflow.

dpgen2 resume [-h] CONFIG ID

Positional Arguments

CONFIG

the config file in json format.

ID

the ID of the workflow.

restart

restart a DPGEN2 workflow (for debug mode only).

dpgen2 restart [-h] CONFIG ID

Positional Arguments

CONFIG

the config file in json format.

ID

the ID of the workflow.