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import numpy as np
import pytest
from ase.cell import Cell
from ase.lattice import bravais_lattices, UnsupportedLattice
from ase.build import bulk, fcc111
def test_bravais_check():
bravais = {}
for name in bravais_lattices:
bravais[name.lower()] = bravais_lattices[name]
def check_single(name, cell, pbc=None):
c = Cell(cell)
try:
print('TEST', c, pbc)
if pbc[:2].all() or sum(pbc) == 1:
lattice = c.get_bravais_lattice(pbc=pbc)
else:
with pytest.raises(UnsupportedLattice):
lattice = c.get_bravais_lattice(pbc=pbc)
return
except RuntimeError:
print('error checking {}'.format(name))
raise
name1 = lattice.name.lower()
latname = name.split('@')[0]
ok = latname == name1
print(name, '-->', name1, 'OK' if ok else 'ERR', c.cellpar())
assert ok, 'Expected {} but found {}'.format(latname, name1)
def check(name, cell, pbc=None):
if pbc is None:
pbc = cell.any(1)
pbc = np.asarray(pbc)
cell = Cell(cell)
# Check all three positive permutations:
check_single(name + '@012', cell[[0, 1, 2]], pbc=pbc[[0, 1, 2]])
# 2D lattice determination only supports pbc=(1,1,0) and hence we
# check the permutations only for 3D lattices:
if cell.rank == 3 and pbc.sum() != 1:
check_single(name + '@201', cell[[2, 0, 1]], pbc=pbc[[2, 0, 1]])
check_single(name + '@120', cell[[1, 2, 0]], pbc=pbc[[1, 2, 0]])
check('cub', bravais['cub'](3.3).tocell())
check('fcc', bravais['fcc'](3.4).tocell())
check('fcc', bulk('Au').cell)
check('bcc', bravais['bcc'](3.5).tocell())
check('bcc', bulk('Fe').cell)
check('tet', bravais['tet'](4., 5.).tocell())
check('tet', np.diag([4., 5., 5.]))
check('tet', np.diag([5., 4., 5.]))
check('tet', np.diag([5., 5., 4.]))
check('bct', bravais['bct'](3., 4.).tocell())
check('orc', bravais['orc'](3., 4., 5.).tocell())
check('orcf', bravais['orcf'](4., 5., 7.).tocell())
check('orci', bravais['orci'](2., 5., 6.).tocell())
check('orcc', bravais['orcc'](3., 4., 5.).tocell())
check('hex', fcc111('Au', size=(1, 1, 3), periodic=True).cell)
check('hex', bravais['hex'](5., 6.).tocell())
check('rhl', bravais['rhl'](4., 54.).tocell())
check('mcl', bravais['mcl'](2., 3., 4., 62.).tocell())
check('mclc', bravais['mclc'](3., 4., 5., 75.).tocell())
check('tri', bravais['tri'](7., 6., 5., 65., 70., 80.).tocell())
# For 2D materials we have to check both the tocell() method
# but also for realistic cell nonzero nonperiodic axis.
check('sqr', bravais['sqr'](3.).tocell())
check('sqr', Cell(np.diag([3., 3., 10.])),
pbc=np.array([True, True, False]))
check('crect', bravais['crect'](3., 40).tocell())
alpha = 40 / 360 * 2 * np.pi
a = 3
x = np.cos(alpha)
y = np.sin(alpha)
crectcell = np.array([[a, 0, 0],
[a * x, a * y, 0],
[0, 0, 10]])
check('crect', Cell(crectcell), pbc=[1, 1, 0])
check('rect', bravais['rect'](3., 4.).tocell())
check('rect', Cell.new([3, 4, 10]), pbc=[1, 1, 0])
check('hex2d', bravais['hex2d'](3.).tocell())
x = 0.5 * np.sqrt(3)
hexcell = np.array([[a, 0, 0],
[-0.5 * a, x * a, 0],
[0., 0., 0.]])
check('hex2d', Cell(hexcell))
check('obl', bravais['obl'](3., 4., 40).tocell())
b = 4
x = np.cos(alpha)
y = np.sin(alpha)
oblcell = np.array([[a, 0, 0],
[b * x, b * y, 0],
[0, 0, 10]])
check('obl', Cell(oblcell), pbc=np.array([True, True, False]))
# 1-d:
check('line', Cell(np.diag([a, 0, 0.0])))
check('line', Cell(np.diag([a, 1, 1.0])), pbc=np.array([1, 0, 0]))
check('line', Cell(np.diag([0.0, 0, a])))
check('line', Cell(np.diag([1.0, 1, a])), pbc=np.array([0, 0, 1]))
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