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-explore/output/trajs

The command will download the init_data of prep-run-train’s input and trajs of the prep-run-explore’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-explore’

Default: [‘prep-run-train’, ‘prep-run-explore’, ‘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.