File: test_rotate_euler.py

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python-ase 3.24.0-1
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from math import sqrt

from ase import Atoms


def test_rotate_euler():

    d = 1.14
    a = Atoms('CO', [(0, 0, 0), (d, 0, 0)])
    a.euler_rotate(phi=90, theta=45, psi=180)
    for p in a[0].position:
        assert p == 0.0
    assert abs(a[1].position[0]) < 1e-15
    d2 = d / sqrt(2)
    assert abs(a[1].position[1] - d2) < 1e-15
    assert abs(a[1].position[2] - d2) < 1e-15