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import numpy as np
import pytest
from ase.lattice import MCLC
@pytest.fixture
def lat():
return MCLC(3, 4, 5, 70)
@pytest.fixture
def cell(lat):
return lat.tocell()
@pytest.fixture
def bandpath(lat):
return lat.bandpath(npoints=0)
def test_cartesian_kpts(bandpath):
kpts1 = bandpath.icell.cartesian_positions(bandpath.kpts)
kpts2 = bandpath.cartesian_kpts()
assert kpts1 == pytest.approx(kpts2)
def test_interpolate_npoints(bandpath):
path = bandpath.interpolate(npoints=42)
assert len(path.kpts) == 42
def test_interpolate_density(bandpath):
path1 = bandpath.interpolate(density=10)
path2 = bandpath.interpolate(density=20)
assert len(path1.kpts) == len(path2.kpts) // 2
def test_zero_npoints(lat):
path = lat.bandpath(npoints=0)
assert path.path == lat.special_path
assert len(path.kpts) == len(path.get_linear_kpoint_axis()[2]) # XXX ugly
@pytest.fixture
def custom_points():
rng = np.random.RandomState(0)
dct = {}
for name in ['K', 'K1', 'Kpoint', 'Kpoint1']:
dct[name] = rng.rand(3)
return dct
def test_custom_points(cell, custom_points):
npoints = 42
path = cell.bandpath('KK1,KpointKpoint1', special_points=custom_points,
npoints=npoints)
print(path)
assert len(path.kpts) == npoints
assert path.kpts[0] == pytest.approx(custom_points['K'])
assert path.kpts[-1] == pytest.approx(custom_points['Kpoint1'])
def test_autolabel_kpoints(cell):
kpt0 = np.zeros(3)
kpt1 = np.ones(3)
path = cell.bandpath([[kpt0, kpt1]], npoints=17,
special_points={})
assert len(path.kpts == 17)
assert set(path.special_points) == {'Kpt0', 'Kpt1'}
assert path.kpts[0] == pytest.approx(kpt0)
assert path.kpts[-1] == pytest.approx(kpt1)
def test_bad_kpointlist(cell):
with pytest.raises(ValueError):
cell.bandpath([np.zeros(2)])
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