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import numpy as np
from ase.spacegroup import crystal
from ase.io import write
def test_diamond():
diamond = crystal('C', [(0, 0, 0)], spacegroup=227,
cellpar=[3.57, 3.57, 3.57, 90, 90, 90])
# Check that we can write to trajectory:
write('c.traj', diamond)
assert len(diamond) == 8
correct_pos = np.array([[0., 0., 0.],
[0., 0.5, 0.5],
[0.5, 0.5, 0.],
[0.5, 0., 0.5],
[0.75, 0.25, 0.75],
[0.25, 0.25, 0.25],
[0.25, 0.75, 0.75],
[0.75, 0.75, 0.25]])
assert np.allclose(diamond.get_scaled_positions(), correct_pos)
def test_skutterudite():
# A CoSb3 skutterudite unit cell containing 32 atoms
skutterudite = crystal(('Co', 'Sb'),
basis=[(0.25, 0.25, 0.25), (0.0, 0.335, 0.158)],
spacegroup=204,
cellpar=[9.04, 9.04, 9.04, 90, 90, 90])
assert len(skutterudite) == 32
correct_pos = np.array([[0.25, 0.25, 0.25], [0.75, 0.75, 0.25],
[0.75, 0.25, 0.75], [0.25, 0.75, 0.75],
[0.75, 0.75, 0.75], [0.25, 0.25, 0.75],
[0.25, 0.75, 0.25], [0.75, 0.25, 0.25],
[0., 0.335, 0.158], [0., 0.665, 0.158],
[0., 0.335, 0.842], [0., 0.665, 0.842],
[0.158, 0., 0.335], [0.158, 0., 0.665],
[0.842, 0., 0.335], [0.842, 0., 0.665],
[0.335, 0.158, 0.], [0.665, 0.158, 0.],
[0.335, 0.842, 0.], [0.665, 0.842, 0.],
[0.5, 0.835, 0.658], [0.5, 0.165, 0.658],
[0.5, 0.835, 0.342], [0.5, 0.165, 0.342],
[0.658, 0.5, 0.835], [0.658, 0.5, 0.165],
[0.342, 0.5, 0.835], [0.342, 0.5, 0.165],
[0.835, 0.658, 0.5], [0.165, 0.658, 0.5],
[0.835, 0.342, 0.5], [0.165, 0.342, 0.5]])
assert np.allclose(skutterudite.get_scaled_positions(), correct_pos)
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