SiteOccupation

class ase2sprkkr.sprkkr.occupations.SiteOccupation(site)

Proxy for the Occupation of a Site that raises a RuntimeError before any mutating operation when the site still has symmetry (i.e. shares its SiteType with other sites). Call site.break_symmetry() first and then mutate freely.

Inherits read delegation and the transparent __class__ / isinstance() behaviour from SitePropertyProxy; only mutating operations are overridden here.

Class hierarchy

Constructor

__init__(site)

set(dct, update_atoms=True, for_mesh=None)

Parameters:

dct (Dict[AtomicType | str, float] | List[Tuple[AtomicType | str, float]])

Return type:

None

add(name, value=None)

replace_type(name, to)

clean()

property as_dict