1def test_cfg(): 2 import numpy as np 3 4 from ase.build import molecule 5 from ase.io import read, write 6 7 a = molecule('CO2') 8 f = np.array([[1, 2, 3], [4, 5, 6], [7, 8, 9]]) 9 a.set_array('test', f) 10 11 write('test.cfg', a) 12 13 b = read('test.cfg') 14 assert np.all(b.get_array('test') == f) 15 16 a.set_momenta(2 * f) 17 write('test.cfg', a) 18 19 b = read('test.cfg') 20 assert np.all(np.abs(a.get_momenta() - b.get_momenta()) < 1e-3) 21