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import pytest
from ase import Atoms
from ase.build import bulk, fcc111
from ase.io import write
@pytest.fixture(
params=[
bulk('Ti'),
fcc111('Au', size=(1, 1, 1)),
pytest.param(Atoms('H', cell=[0, 0, 1], pbc=[0, 0, 1]),
marks=pytest.mark.xfail), # Please investigate failure
],
ids=lambda atoms: f'{atoms.cell.rank}-dim',
)
def file(request):
atoms = request.param
file = f'atoms.{atoms.cell.rank}dim.traj'
write(file, atoms)
return file
def test_bzplot(cli, file, plt):
cli.ase('reciprocal', file, 'bandpath.svg')
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