def test_hexa_cell_and_scale(celldim, A, expected_scale, C, c_over_a):
from numpy import abs, allclose, sqrt
namelist = get_namelist(4, celldm=celldim, a=A, c=C)
cell, scale = sh.read_cell_and_scale(namelist, None)
expected_cell = [[1, -0.5, 0], [0, sqrt(3.) / 2., 0], [0, 0, c_over_a]]
assert allclose(cell, expected_cell)
assert abs(scale - expected_scale) < 1e-8
def test_cubic_cell_and_scale(celldim, A, expected_scale):
from numpy import abs, allclose
namelist = get_namelist(1, celldm=celldim, A=A)
cell, scale = sh.read_cell_and_scale(namelist, None)
assert allclose(cell, [[1, 0, 0], [0, 1, 0], [0, 0, 1]])
assert abs(scale - expected_scale) < 1e-8
def test_bcc_cell_and_scale(celldim, A, expected_scale):
from numpy import abs, allclose
namelist = get_namelist(3, celldm=celldim, a=A)
cell, scale = sh.read_cell_and_scale(namelist, None)
assert allclose(2 * cell, [[1, -1, -1], [1, 1, -1], [1, 1, 1]])
assert abs(scale - expected_scale) < 1e-8