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# fmt: off
"""Tests for `bulk`"""
import pytest
from ase.build import bulk
from ase.data import chemical_symbols, reference_states
lat_map = {
'fcc': 'FCC',
'bcc': 'BCC',
'hcp': 'HEX',
'bct': 'BCT',
'diamond': 'FCC',
# 'sc': 'CUB',
# 'orthorhombic': 'ORC',
'rhombohedral': 'RHL',
}
@pytest.mark.parametrize('symbol', chemical_symbols)
def test_build_bulk(symbol):
"""Test reference states"""
atomic_number = chemical_symbols.index(symbol)
ref = reference_states[atomic_number]
if ref is None:
return
structure = str(ref['symmetry'])
if structure not in lat_map:
return
if symbol in {'B', 'Se', 'Te'}:
return
atoms = bulk(symbol)
lattice = atoms.cell.get_bravais_lattice()
print(
atomic_number,
atoms.symbols[0],
structure,
lattice,
atoms.cell.lengths(),
)
par1 = lattice.tocell().niggli_reduce()[0].cellpar()
par2 = atoms.cell.niggli_reduce()[0].cellpar()
assert abs(par2 - par1).max() < 1e-10
assert lat_map[structure] == lattice.name
if lattice.name in ['RHL', 'BCT']:
return
_check_orthorhombic(symbol)
if lattice.name in ['HEX', 'TET', 'ORC']:
return
_check_cubic(symbol)
def _check_orthorhombic(symbol: str):
atoms = bulk(symbol, orthorhombic=True)
lattice = atoms.cell.get_bravais_lattice()
angles = lattice.cellpar()[3:]
assert abs(angles - 90.0).max() < 1e-10
def _check_cubic(symbol: str):
atoms = bulk(symbol, cubic=True)
lattice = atoms.cell.get_bravais_lattice()
assert lattice.name == 'CUB', lattice
@pytest.mark.parametrize('structure', ['sc'])
@pytest.mark.parametrize('symbol', chemical_symbols)
def test_crystal_structures(symbol: str, structure: str):
"""Test crystal structures"""
bulk(symbol, structure, a=1.0)
@pytest.mark.parametrize('symbol', ['Mn', 'P'])
def test_complex_cubic(symbol: str):
"""Test elements with complex cubic reference states"""
with pytest.raises(ValueError):
bulk(symbol)
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