# [ 8.1625 , 6.121875 , -14.284375 ],
# [ 10.211875 , 0.00875 , 2.049375 ],
# [ 24.49041667, -4.07833333, -16.32208333],
# [ 18.37145833, 14.29020833, -24.48166667],
# [ 24.49916667, 12.25541667, -20.39458333],
# [ 18.36854167, 16.32791667, -30.60645833],
# [ 19.0575 , 0.01166667, 5.45333333],
# [ 23.13388889, 6.80888889, 1.36722222],
# [ 35.3825 , 5.45333333, -16.31333333]])
#
# Test the wrap function.
scaled_positions = np.array([[2.0, 3.2, 4.3]])
cell = np.array([[5.43, 5.43, 0.0], [5.43, -5.43, 0.0], [0.00, 0.00, 40.0]])
atoms = Atoms(scaled_positions=scaled_positions, symbols=["Si"], cell=cell, pbc=[True, True, False])
atoms.wrap()
correct_pos = np.array([0.0, 0.2, 4.3])
assert np.allclose(correct_pos, atoms.get_scaled_positions(wrap=False))
positions = np.array(
[
[4.0725, -4.0725, -1.3575],
[1.3575, -1.3575, -1.3575],
[2.715, -2.715, 0.0],
[4.0725, 1.3575, -1.3575],
[0.0, 0.0, 0.0],
[2.715, 2.715, 0.0],
[6.7875, -1.3575, -1.3575],
[5.43, 0.0, 0.0],
]
)
