get

The get command is used to retrieve simulation parameter files (params.yaml) to run customizable simulations. It can also be used to retrieve the current default deepmd-kit training parameter file (in.json).

General usage,

$ dptools get [-h] simulation

positional arguments:
  simulation  Simulation type to generate params.yaml file (spe, opt, cellopt, nvt-md, npt-md, eos, vib).
              Can also specify label of saved simulations (e.g. nvt-md.label)

optional arguments:
  -h, --help  show this help message and exit

Quick reference examples

$ dptools get cellopt
$ dptools get list
$ dptools get nvt-md
$ dptools get nvt-md.900K # custom simulation params
$ dptools get in.json # get training param file

View available simulation types

To get a list of the saved (custom and default) simulation types, just pass list as the simulation argument,

$ dptools get list

Get simulation parameters

To retrieve the parameters (params.yaml file) for any simulation, enter the simulation keyword as the simulation argument,

$ dptools get nvt-md

You can then edit params.yaml to your liking and then run the simulation or save the new parameters for future use.

Get training parameters

You can also use the get command to retrieve the current default deepmd-kit training parameter file (in.json),

$ dptools get in.json

Note that you can also edit the in.json file to your liking and save it as your new default training parameters.