Python Poscar.to_pymatgen_structure Examples

Example #1

File: spacegroup.py Project: lwk205/vasppy

def main():
    args = parse_command_line_arguments()
    # initialise
    poscar = Poscar() # this doesn't really need vasppy. Could just use pymatgen to read the POSCAR
    # read POSCAR file
    poscar.read_from( args.poscar )
    structure = poscar.to_pymatgen_structure()
    symmetry_analyzer = SpacegroupAnalyzer( structure, symprec = args.symprec )
    print( symmetry_analyzer.get_space_group_symbol() )

Example #2

File: spacegroup.py Project: bjmorgan/vasppy

def main():
    args = parse_command_line_arguments()
    # initialise
    poscar = Poscar() # this doesn't really need vasppy. Could just use pymatgen to read the POSCAR
    # read POSCAR file
    poscar.read_from( args.poscar )
    structure = poscar.to_pymatgen_structure()
    symmetry_analyzer = SpacegroupAnalyzer( structure, symprec = args.symprec )
    print( symmetry_analyzer.get_space_group_symbol() )