1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
|
import pytest
from ase import Atoms
from ase.calculators.calculator import kpts2kpts
from ase.lattice import all_variants
# This function tests whether giving a bandpath
# and an atoms object with a completed cell to
# kpts2kpts actually produces a band path with
# the same special points in the end. If this
# isn't fulfilled then it means that something
# has gone wrong (most likely that the bravais
# lattice wasn't correctly identified).
@pytest.mark.parametrize('lat', all_variants())
def test_kpts2kpts(lat):
print()
print(lat)
bandpath = lat.bandpath()
a = Atoms()
a.cell = lat.tocell().complete()
a.pbc[:lat.ndim] = True
path = {'path': bandpath.path}
bandpath2 = kpts2kpts(path, atoms=a)
print('cell', a.cell)
print('Original', bandpath)
print('path', path)
print('Produced by kpts2kpts', bandpath2)
sp = set(bandpath.special_points)
sp2 = set(bandpath2.special_points)
msg = ('Input and output bandpath from kpts2kpts dont agree!\n'
'Input: {}\n Output: {}'.format(bandpath, bandpath2))
assert sp == sp2, msg
|
