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import pytest
import numpy as np
from ase.geometry.bravais_type_engine import generate_niggli_op_table
ref_info = {
'FCC': 1,
'BCC': 1,
'CUB': 1,
'TET': 2,
'BCT': 5,
'HEX': 2,
'ORC': 1,
'ORCC': 5,
'ORCF': 2,
'ORCI': 4,
'RHL': 3,
#'MCL': 15,
#'MCLC': 27,
#'TRI': 19,
}
# We disable the three lattices that have infinite reductions.
# Maybe we can test those, but not today.
assert len(ref_info) == 14 - 3
def ref_info_iter():
for key, val in ref_info.items():
yield key, val
@pytest.mark.parametrize('lattice_name,ref_nops', ref_info_iter())
def test_generate_niggli_table(lattice_name, ref_nops):
length_grid = np.logspace(-1, 1, 60)
angle_grid = np.linspace(30, 120, 90 + 59)
table = generate_niggli_op_table(lattices=[lattice_name],
angle_grid=angle_grid,
length_grid=length_grid)
for key in table:
print('{}: {}'.format(key, len(table[key])))
mappings = table[lattice_name]
assert len(mappings) == ref_nops
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