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import pytest
import numpy as np
from ase.dft.kpoints import resolve_custom_points
@pytest.fixture
def special_points():
return dict(A=np.zeros(3),
B=np.ones(3))
def test_str(special_points):
path, dct = resolve_custom_points('AB', special_points, 0)
assert path == 'AB'
assert set(dct) == set('AB')
def test_recognize_points_from_coords(special_points):
path, dct = resolve_custom_points(
[[special_points['A'], special_points['B']]], special_points, 1e-5)
assert path == 'AB'
assert set(dct) == set('AB')
@pytest.mark.parametrize(
'kptcoords',
[
[np.zeros(3), np.ones(3)],
[[np.zeros(3), np.ones(3)]],
]
)
def test_autolabel_points_from_coords(kptcoords, special_points):
path, dct = resolve_custom_points(kptcoords, {}, 0)
assert path == 'Kpt0Kpt1'
assert set(dct) == {'Kpt0', 'Kpt1'} # automatically labelled
def test_bad_shape():
with pytest.raises(ValueError):
resolve_custom_points([[np.zeros(2)]], {}, 0)
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