def get_spacegroup(bulk, symprec=1e-5, angle_tolerance=-1.0):
"""
Return space group in international table symbol and number
as a string.
"""
# Atomic positions have to be specified by scaled positions for spglib.
return spg.spacegroup(bulk.get_cell().T.copy(),
bulk.get_scaled_positions().copy(),
np.intc(bulk.get_atomic_numbers()).copy(), symprec,
angle_tolerance)
def get_spacegroup(bulk, symprec=1e-5):
"""
Return space group in international table symbol and number
as a string.
"""
# Atomic positions have to be specified by scaled positions for spglib.
return spg.spacegroup( bulk.get_cell().T.copy(),
bulk.get_scaled_positions().copy(),
bulk.get_atomic_numbers(),
symprec )
def get_spacegroup(bulk, symprec=1e-5, angle_tolerance=-1.0):
"""
Return space group in international table symbol and number
as a string.
"""
# Atomic positions have to be specified by scaled positions for spglib.
return spg.spacegroup(
np.array(bulk.get_cell().T, dtype='double', order='C'),
np.array(bulk.get_scaled_positions(), dtype='double', order='C'),
np.array(bulk.get_atomic_numbers(), dtype='intc'), symprec,
angle_tolerance)
def get_spacegroup(bulk, symprec=1e-5, angle_tolerance=-1.0):
"""
Return space group in international table symbol and number
as a string.
"""
# Atomic positions have to be specified by scaled positions for spglib.
return spg.spacegroup(
np.array(bulk.get_cell().T, dtype='double', order='C'),
np.array(bulk.get_scaled_positions(), dtype='double', order='C'),
np.array(bulk.get_atomic_numbers(), dtype='intc'),
symprec,
angle_tolerance)
