httk.atomistic.structure_api

The minimal canonical structure interface for httk-atomistic.

Classes

StructureAPI

Abstract base class for the canonical structure interface.

Module Contents

class httk.atomistic.structure_api.StructureAPI

Bases: abc.ABC

Abstract base class for the canonical structure interface.

It declares the Simple quartet that every structure backend produces from its own native representation and every structure view builds its presentation from: cell, sites, species, and species_at_sites. This is the single interchange format; there is no pairwise conversion between backends.

property cell: httk.atomistic.cell.Cell

Abstractmethod:

property sites: httk.atomistic.sites.Sites

Abstractmethod:

property species: tuple[httk.atomistic.species.Species, Ellipsis]

Abstractmethod:

property species_at_sites: tuple[str, Ellipsis]

Abstractmethod: