Dpdata plugin of ABINIT hist file
Project description
dpdata_abinit
Abinit plugin for dpdata
Install
pip install .
Usage:
-
Prepare the abinit histfile which contains a set of structures and the corresponding energies, forces, and stresses. Here we call this file Abinit_hist_file.abihist
-
Write a python script like this.
#!/usr/bin/env python3
import dpdata
# load data from the file Abinit_hist_file.abihist
d = dpdata.LabeledSystem("Abinit_hist_file.abihist", format='abihist')
# write to raw file
d.to_deepmd_raw('00.data')
# You can also write to npy file. The data set is splitted into multiple npy files, each containing set_size of samples.
d.to_deepmd_npy('00.data', set_size=2638)
- Run the script
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