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1 2 3 4 5 6 7 8 9 10 11 12 13 14 | """Test that atoms.get_center_of_mass(scaled=True) works"""
import numpy as np
from ase import Atoms
d = 1.142
a = Atoms('CO', positions=[(2, 0, 0), (2, -d, 0)], pbc=True)
a.set_cell(np.array(((4, -4, 0), (0, 5.657, 0), (0, 0, 10))))
def array_almost_equal(a1, a2, tol=np.finfo(type(1.0)).eps):
return (np.abs(a1 - a2) < tol).all()
scaledref = np.array((0.5, 0.23823499, 0.))
assert array_almost_equal(a.get_center_of_mass(scaled=True), scaledref, tol=1e-8)
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