Demonstration

Original dpdata is found here.

How to prepare

git clone -b devel https://github.com/deepmodeling/dpdata && cd dpdata && pip install .

(optional)

pip install -r requirements.txt

How to use

sample files description

1. 00.data CH4 with ABACUS (, CP2K, or VASP)
2. 10.data CH4 with OpenMX
3. 20.data H2O with OpenMX

Each folder named train contains input.json, deepmd-kit input script.

Import libraries

Now, we can use deepmd with OpenMX. Then, import following libraries.

import os
import dpdata
import numpy as np
import matplotlib.pyplot as plt
import pandas as pd

ang2bohr = 1.88972612463
bohr2ang = 0.529177210903