Exemple #1
0
    def _update_atoms(self, atoms):
        """ Update atoms-object, whether it is ase.Atoms or hotbit.Atoms. """

        if hasattr(atoms, 'container'):
            self.atoms = atoms.copy()
        else:
            container = container_magic(atoms)
            #print 'cc',container
            atoms_cont = Atoms(atoms=atoms, container=container)
            self.atoms = atoms_cont.copy()
Exemple #2
0
    def _update_atoms(self,atoms):
        """ Update atoms-object, whether it is ase.Atoms or hotbit.Atoms. """

        if hasattr(atoms,'container'):
            self.atoms = atoms.copy()
        else:
            container = container_magic(atoms)
            #print 'cc',container
            atoms_cont = Atoms(atoms=atoms,container=container)
            self.atoms = atoms_cont.copy()