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import pytest
from ase.build import (
bcc111,
bcc111_root,
fcc111,
fcc111_root,
hcp0001,
hcp0001_root,
root_surface,
root_surface_analysis,
)
def test_root_surf():
# Manually checked set of roots for FCC111
fcc111_21_set = {1, 3, 4, 7, 9, 12, 13, 16, 19, 21}
# Keep pairs for testing
bulk_root = ((fcc111, fcc111_root),
(bcc111, bcc111_root),
(hcp0001, hcp0001_root))
for bulk, root_surf in bulk_root:
prim = bulk("H", (1, 1, 2), a=1)
# Check valid roots up to root 21 (the 10th root cell)
assert fcc111_21_set == root_surface_analysis(prim, 21)
# Use internal function
internal_func_atoms = root_surface(prim, 7)
# Remake using surface function
helper_func_atoms = root_surf("H", 7, (1, 1, 2), a=1)
# Right number of atoms
assert len(internal_func_atoms) == 14
assert len(helper_func_atoms) == 14
assert (internal_func_atoms.cell == helper_func_atoms.cell).all()
# Try bad root
with pytest.raises(ValueError):
fcc111_root("H", 5, (1, 1, 2), a=1)
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