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import pytest
import numpy as np
from numpy.testing import assert_allclose
from ase.spacegroup import (get_bravais_class,
get_point_group,
polar_space_group,
Spacegroup)
from ase.spacegroup.spacegroup import SpacegroupNotFoundError
import ase.lattice
TOL = 1E-10
functions = [get_bravais_class, get_point_group, polar_space_group]
@pytest.mark.parametrize("sg,lattice,point_group,polar",
[[100, ase.lattice.TET, '4mm', True],
[225, ase.lattice.FCC, '4/m -3 2/m', False]])
def test_valid_spacegroup(sg, lattice, point_group, polar):
assert get_bravais_class(sg) == lattice
assert get_point_group(sg) == point_group
assert polar_space_group(sg) == polar
@pytest.mark.parametrize("func", functions)
def test_nonpositive_spacegroup(func):
with pytest.raises(ValueError, match="positive"):
func(0)
@pytest.mark.parametrize("func", functions)
def test_bad_spacegroup(func):
with pytest.raises(ValueError, match="Bad"):
func(400)
def _spacegroup_reciprocal_cell(no, setting):
try:
sg = Spacegroup(no, setting)
except SpacegroupNotFoundError:
return
reciprocal_check = np.linalg.inv(sg.scaled_primitive_cell).T
assert_allclose(sg.reciprocal_cell, reciprocal_check, atol=TOL)
def test_spacegroup_reciprocal_cell():
# Would be better to use pytest.mark.parametrize if we can figure out
# how to not list hundreds of test cases in the output.
for setting in [1, 2]:
for no in range(1, 231):
_spacegroup_reciprocal_cell(setting, no)
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