dpdata.md

Prepare data with dpdata

One can use a convenient tool dpdata to convert data directly from the output of first principle packages to the mdpu-kit format.

To install one can execute

pip install dpdata

An example of converting data VASP data in OUTCAR format to mdpu-kit data can be found at

$mdpu_source_dir/examples/data_conv

Switch to that directory, then one can convert data by using the following python script

import dpdata

dsys = dpdata.LabeledSystem("OUTCAR")
dsys.to("deepmd/npy", "mdpu_data", set_size=dsys.get_nframes())

get_nframes() method gets the number of frames in the OUTCAR, and the argument set_size enforces that the set size is equal to the number of frames in the system, viz. only one set is created in the system.

The data in mdpu-kit format is stored in the folder mdpu_data.

A list of all supported data format and more nice features of dpdata can be found on the official website.