def poly(args): """ 多面体を抽出 出力する総数 num と radii を入力 """ num = int(args.split()[0]) radii = float(args.split()[1]) coord = Coordinates.from_psc('POSCAR', RANGES) psc = Poscar.from_file('POSCAR') vs = VacSearcher(RANGES, 0.2) vacs = vs.get_vacs(coord.sites_partial, num) psc.make_poscar_whole(vacs, coord.sites, 'OUTPUTS/POSCAR_whole') new_vacs = vs.opt_position(coord.sites_partial, vacs) psc.make_poscar_poly(coord.sites, new_vacs, radii)
def check(): coord = Coordinates.from_psc('POSCAR', RANGES) psc = Poscar.from_file('POSCAR') psc.make_poscar_range( coord.sites, coord.sites_partial, 'OUTPUTS/POSCAR_range')