promote_ase_atoms

Full name: ase2sprkkr.promote_ase_atoms

ase2sprkkr.promote_ase_atoms(obj, symmetry=None, update_info=None)

Convert ASE Atoms object to the one usable by SPRKKR. For the case of the usability it is a bit ugly hack: The __class__ attribute is replaced so the extra methods and properties of the objects will be available.

Parameters:

• obj (ase.Atoms) – The atoms object to be promoted to be used for SPRKKR calculations

• symmetry (bool or None) – The sites property of the resulting object will consider the symmetry of the structure. I.e., the by-symmetry-equal atomic sites will share the same sites object. Default None is the same as True, however it does not change the symmetry of the already promoted obj passed into the routine.

• update_info –

  If True, always update spacegroup info If False, never If None, update it, if it seems to be inited, since it can be messed up by the

  Atoms-manipulating routines