In [ ]:

    

import os

from thermof.interpenetration import *


    

In [ ]:

    

data_dir = os.path.join(os.getcwd(), 'sample')
data_path = os.path.join(data_dir, 'lammps_single.data.sample')


    

In [ ]:

    

interpenetrate_lampps_data(data_path, output_dir=data_dir)


    

In [ ]:

    

new_data_path = os.path.join(data_dir, 'lammps_ipmof.data')
lammps_data2xyz(new_data_path, output_dir=data_dir)


    

In [ ]: