def read_crystal_structure(filename=None,
interface_mode=None,
chemical_symbols=None,
yaml_mode=False):
if filename is None:
unitcell_filename = get_default_cell_filename(interface_mode,
yaml_mode)
else:
unitcell_filename = filename
if not os.path.exists(unitcell_filename):
if filename is None:
return None, (unitcell_filename + " (default file name)", )
else:
return None, (unitcell_filename, )
if yaml_mode:
from phonopy.interface.phonopy_yaml import PhonopyYaml
phpy_yaml = PhonopyYaml()
phpy_yaml.read(unitcell_filename)
unitcell = phpy_yaml.get_unitcell()
return unitcell, (unitcell_filename, )
if interface_mode is None or interface_mode == 'vasp':
from phonopy.interface.vasp import read_vasp
if chemical_symbols is None:
unitcell = read_vasp(unitcell_filename)
else:
unitcell = read_vasp(unitcell_filename, symbols=chemical_symbols)
return unitcell, (unitcell_filename, )
if interface_mode == 'abinit':
from phonopy.interface.abinit import read_abinit
unitcell = read_abinit(unitcell_filename)
return unitcell, (unitcell_filename, )
if interface_mode == 'pwscf':
from phonopy.interface.pwscf import read_pwscf
unitcell, pp_filenames = read_pwscf(unitcell_filename)
return unitcell, (unitcell_filename, pp_filenames)
if interface_mode == 'wien2k':
from phonopy.interface.wien2k import parse_wien2k_struct
unitcell, npts, r0s, rmts = parse_wien2k_struct(unitcell_filename)
return unitcell, (unitcell_filename, npts, r0s, rmts)
if interface_mode == 'elk':
from phonopy.interface.elk import read_elk
unitcell, sp_filenames = read_elk(unitcell_filename)
return unitcell, (unitcell_filename, sp_filenames)
if interface_mode == 'siesta':
from phonopy.interface.siesta import read_siesta
unitcell, atypes = read_siesta(unitcell_filename)
return unitcell, (unitcell_filename, atypes)
if interface_mode == 'crystal':
from phonopy.interface.crystal import read_crystal
unitcell, conv_numbers = read_crystal(unitcell_filename)
return unitcell, (unitcell_filename, conv_numbers)
def read_crystal_structure(filename=None,
interface_mode=None,
chemical_symbols=None,
yaml_mode=False):
if filename is None:
unitcell_filename = get_default_cell_filename(interface_mode, yaml_mode)
else:
unitcell_filename = filename
if not os.path.exists(unitcell_filename):
if filename is None:
return None, (unitcell_filename + " (default file name)",)
else:
return None, (unitcell_filename,)
if yaml_mode:
from phonopy.interface.phonopy_yaml import PhonopyYaml
phpy_yaml = PhonopyYaml()
phpy_yaml.read(unitcell_filename)
unitcell = phpy_yaml.get_unitcell()
return unitcell, (unitcell_filename,)
if interface_mode is None or interface_mode == 'vasp':
from phonopy.interface.vasp import read_vasp
if chemical_symbols is None:
unitcell = read_vasp(unitcell_filename)
else:
unitcell = read_vasp(unitcell_filename, symbols=chemical_symbols)
return unitcell, (unitcell_filename,)
if interface_mode == 'abinit':
from phonopy.interface.abinit import read_abinit
unitcell = read_abinit(unitcell_filename)
return unitcell, (unitcell_filename,)
if interface_mode == 'pwscf':
from phonopy.interface.pwscf import read_pwscf
unitcell, pp_filenames = read_pwscf(unitcell_filename)
return unitcell, (unitcell_filename, pp_filenames)
if interface_mode == 'wien2k':
from phonopy.interface.wien2k import parse_wien2k_struct
unitcell, npts, r0s, rmts = parse_wien2k_struct(unitcell_filename)
return unitcell, (unitcell_filename, npts, r0s, rmts)
if interface_mode == 'elk':
from phonopy.interface.elk import read_elk
unitcell, sp_filenames = read_elk(unitcell_filename)
return unitcell, (unitcell_filename, sp_filenames)
if interface_mode == 'siesta':
from phonopy.interface.siesta import read_siesta
unitcell, atypes = read_siesta(unitcell_filename)
return unitcell, (unitcell_filename, atypes)
def _get_unitcell(self, filename):
phpy_yaml = PhonopyYaml()
phpy_yaml.read(filename)
unitcell = phpy_yaml.get_unitcell()
return unitcell
def _get_unitcell(self, filename):
phpy_yaml = PhonopyYaml()
phpy_yaml.read(filename)
unitcell = phpy_yaml.get_unitcell()
return unitcell
