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def test_build_bulk():
from ase.data import chemical_symbols, reference_states
from ase.build import bulk
lat_map = dict(fcc='FCC',
bcc='BCC',
hcp='HEX',
bct='BCT',
diamond='FCC',
#sc='CUB',
#orthorhombic='ORC',
rhombohedral='RHL')
lat_counts = {}
for Z, ref in enumerate(reference_states):
if ref is None:
continue
structure = ref['symmetry']
if structure not in lat_map:
continue
sym = chemical_symbols[Z]
if sym in {'B', 'Se', 'Te'}:
continue
lat_counts.setdefault(structure, []).append(sym)
atoms = bulk(sym)
lat = atoms.cell.get_bravais_lattice()
print(Z, atoms.symbols[0], structure, lat, atoms.cell.lengths())
par1 = lat.tocell().niggli_reduce()[0].cellpar()
par2 = atoms.cell.niggli_reduce()[0].cellpar()
assert abs(par2 - par1).max() < 1e-10
assert lat_map[structure] == lat.name
if lat.name in ['RHL', 'BCT']:
continue
orth_atoms = bulk(sym, orthorhombic=True)
orc_lat = orth_atoms.cell.get_bravais_lattice()
angles = orc_lat.cellpar()[3:]
assert abs(angles - 90).max() < 1e-10
if lat.name in ['HEX', 'TET', 'ORC']:
continue
cub_atoms = bulk(sym, cubic=True)
cub_lat = cub_atoms.cell.get_bravais_lattice()
assert cub_lat.name == 'CUB', cub_lat
for key, val in lat_counts.items():
print(key, len(val), ''.join(val))
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