def test_gruber_fails_on_singular_matrix():
from numpy import array
from pylada.crystal.cutilities import gruber
from pylada import error
from pytest import raises
with raises(error.ValueError):
gruber(array([[0, 0, 0], [1, 2, 0], [4, 5, 6]]))
def test_gruber_fails_on_singular_matrix():
from numpy import array
from pylada.crystal.cutilities import gruber
from pylada import error
from pytest import raises
with raises(error.ValueError):
gruber(array([[0, 0, 0], [1, 2, 0], [4, 5, 6]]))
def test_gruber_reached_maximum_iterations():
from numpy import array
from pylada.crystal.cutilities import gruber
from pylada import error
from pytest import raises
with raises(error.RuntimeError):
gruber(array([[1, 0, 0], [1, 1, 0], [4, 5, 1]]), itermax=2)
def test_gruber_reached_maximum_iterations():
from numpy import array
from pylada.crystal.cutilities import gruber
from pylada import error
from pytest import raises
with raises(error.RuntimeError):
gruber(array([[1, 0, 0], [1, 1, 0], [4, 5, 1]]), itermax=2)
def test_gruber():
from numpy import dot
from numpy.linalg import inv
from pylada.crystal.cutilities import gruber
cell = [[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]]
lim = 5
for a00 in [-1, 1]:
for a10 in range(-lim, lim + 1):
for a11 in [-1, 1]:
for a20 in range(-lim, lim + 1):
for a21 in range(-lim, lim + 1):
for a22 in [-1, 1]:
a = [[a00, 0, 0], [a10, a11, 0], [a20, a21, a22]]
g = gruber(dot(cell, a))
assert is_integer(dot(inv(cell), g))
assert is_integer(dot(inv(g), cell))
def test_gruber():
from numpy import dot
from numpy.linalg import inv
from pylada.crystal.cutilities import gruber
cell = [[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]]
lim = 5
for a00 in [-1, 1]:
for a10 in range(-lim, lim + 1):
for a11 in [-1, 1]:
for a20 in range(-lim, lim + 1):
for a21 in range(-lim, lim + 1):
for a22 in [-1, 1]:
a = [[a00, 0, 0], [a10, a11, 0], [a20, a21, a22]]
g = gruber(dot(cell, a))
assert is_integer(dot(inv(cell), g))
assert is_integer(dot(inv(g), cell))
