def init_geom(self): bravais = self.bravais.GetValue() alat, unit = self.alat.GetValue() sc = self.sc.GetValue() dist = self.dist.GetValue() if len(self.types) == 0: comp = dict(zip([il.GetValue() for il in self.type_label], [ifs.GetValue() for ifs in self.typefs])) else: comp = dict(zip(self.types, [ifs.GetValue() for ifs in self.typefs])) g = Geom() g.initialize(bravais, comp, sc, alat, unit, dist_level=dist) g.geom2opts() return g.opts["AtomicCoordinatesAndAtomicSpecies"]