simonbatzner

import numpy as np

from ase import Atoms
from ase.io import write
from ase.calculators.singlepoint import SinglePointCalculator

# read in npz file
in_filename = 'data.npz'
out_filename = 'nequip-data.extxyz'
data = np.load(in_filename)

simonbatzner

from ase.io import read, write

# outcar contanining one (single-point) or multiple (trajectory) DFT frames
in_filename = './OUTCAR'
out_filename = 'nequip-data.extxyz'

# read all frames into a list of ase.Atoms objects
all_atoms = read(in_filename, format='vasp-out', index=':')

for curr_atoms in enumerate(all_atoms):