def version():
sga_major_number = 1
sga_minor_number = 0
sga_revision_number = 0
spglib_major_number = list(spglib.get_version())[0]
spglib_minor_number = list(spglib.get_version())[1]
spglib_revision_number = list(spglib.get_version())[2]
return (sga_major_number, sga_minor_number, sga_revision_number,
spglib_major_number, spglib_minor_number, spglib_revision_number)
def start_phono3py(**argparse_control):
"""Parse arguments and set some basic parameters"""
parser, deprecated = get_parser(**argparse_control)
args = parser.parse_args()
# Log level
log_level = 1
if args.verbose:
log_level = 2
if args.quiet:
log_level = 0
if args.log_level is not None:
log_level = args.log_level
# Title
if log_level:
print_phono3py()
print_version(__version__)
if argparse_control.get('load_phono3py_yaml', False):
print("Running in phono3py.load mode.")
print("Python version %d.%d.%d" % sys.version_info[:3])
import spglib
print("Spglib version %d.%d.%d" % spglib.get_version())
if deprecated:
show_deprecated_option_warnings(deprecated)
return args, log_level
def __init__(self, mol):
"""
generate a spg object
:Parameters:
- mol: mol object to be kept as a parent ref
"""
self.mol = mol
self.spgcell = None # tuple of (lattice, position, numbers) as used in spglib
self.spg_version = spglib.get_version()
self.symprec = 1.0e-2
logger.info("Addon spg loaded (version %d.%d.%d)" % self.spg_version)
return
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
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
from spglib import get_version __version__ = "%d.%d.%d" % get_version()