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# fmt: off
"""Tests for `surface`"""
import math
import numpy as np
import pytest
from ase import Atom, Atoms
from ase.build import (
add_adsorbate,
bulk,
fcc111,
fcc211,
graphene,
mx2,
surface,
)
def test_surface():
"""Test general"""
atoms = fcc211('Au', (3, 5, 8), vacuum=10.)
assert len(atoms) == 120
atoms = atoms.repeat((2, 1, 1))
assert np.allclose(atoms.get_distance(0, 130), 2.88499566724)
atoms = fcc111('Ni', (2, 2, 4), orthogonal=True)
add_adsorbate(atoms, 'H', 1, 'bridge')
add_adsorbate(atoms, Atom('O'), 1, 'fcc')
add_adsorbate(atoms, Atoms('F'), 1, 'hcp')
# The next test ensures that a simple string of multiple atoms
# cannot be used, which should fail with a KeyError that reports
# the name of the molecule due to the string failing to work with
# Atom().
failed = False
try:
add_adsorbate(atoms, 'CN', 1, 'ontop')
except KeyError as err:
failed = True
assert err.args[0] == 'CN'
assert failed
# This test ensures that the default periodic behavior remains unchanged
cubic_fcc = bulk("Al", a=4.05, cubic=True)
surface_fcc = surface(cubic_fcc, (1, 1, 1), 3)
assert list(surface_fcc.pbc) == [True, True, False]
assert surface_fcc.cell[2][2] == 0
# This test checks the new periodic option
cubic_fcc = bulk("Al", a=4.05, cubic=True)
surface_fcc = surface(cubic_fcc, (1, 1, 1), 3, periodic=True)
assert (list(surface_fcc.pbc) == [True, True, True])
expected_length = 4.05 * 3**0.5 # for FCC with a=4.05
assert math.isclose(surface_fcc.cell[2][2], expected_length)
# This test checks the tags
print(surface_fcc.get_tags())
tags = np.array([3, 3, 3, 3, 2, 2, 2, 2, 1, 1, 1, 1])
np.testing.assert_array_equal(surface_fcc.get_tags(), tags)
@pytest.mark.parametrize("vacuum", [None, 10.0])
def test_others(vacuum):
"""Test if other types of `surface` functions (at least) run."""
mx2(kind='2H', vacuum=vacuum)
mx2(kind='1T', vacuum=vacuum)
graphene(vacuum=vacuum)
graphene(thickness=0.5, vacuum=vacuum)
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