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keys = ('number',
'hall_number',
'international',
'hall',
'transformation_matrix',
'origin_shift',
'rotations',
'translations',
'wyckoffs',
'equivalent_atoms',
'brv_lattice',
'brv_types',
'brv_positions')
dataset = {}
for key, data in zip(keys, spg.spglib.spg.dataset(self._transposed_cell,
self._reduced,
self._numbers,
symprec,
angle_tolerance)):
dataset[key] = data
dataset['international'] = dataset['international'].strip()
dataset['hall'] = dataset['hall'].strip()
dataset['transformation_matrix'] = np.array(
dataset['transformation_matrix'], dtype='double', order='C')
dataset['origin_shift'] = np.array(dataset['origin_shift'], dtype='double')
dataset['rotations'] = np.array(dataset['rotations'],
dtype='intc', order='C')
dataset['translations'] = np.array(dataset['translations'],
dtype='double', order='C')
letters = "abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ"
def spglib_version():
from pychemia import Structure
from . import CrystalSymmetry
# Testing version of spglib
st = Structure(symbols=['H'])
symm = CrystalSymmetry(st)
ret = spg.spglib.spg.dataset(symm.transposed, symm.reduced, symm.numbers, 1e-5, -1.0)
if type(ret[3]) is list:
HAS_SPGLIB = False
version = "%d.%d.%d" % spg.get_version()
print('SPGLIB current version is %s, please install spglib > 1.9' % version)
else:
HAS_SPGLIB = True
return HAS_SPGLIB