httk.atomistic.species_api

The minimal canonical species interface for httk-atomistic.

Classes

SpeciesAPI

Abstract base class for the canonical single-species interface.

Module Contents

class httk.atomistic.species_api.SpeciesAPI

Bases: abc.ABC

Abstract base class for the canonical single-species interface.

It declares the accessors mirroring the OPTIMADE species fields that every species backend produces from its own native representation and every species view builds its presentation from: name, chemical_symbols, concentration, and the optional mass, attached, nattached, and original_name.

property name: str

Abstractmethod:

property chemical_symbols: tuple[str, Ellipsis]

Abstractmethod:

property concentration: tuple[float, Ellipsis]

Abstractmethod:

property mass: tuple[float, Ellipsis] | None

Abstractmethod:

property attached: tuple[str, Ellipsis] | None

Abstractmethod:

property nattached: tuple[int, Ellipsis] | None

Abstractmethod:

property original_name: str | None

Abstractmethod: