AtomicKind

pydantic model atomate2.cp2k.schemas.task.AtomicKind

A representation of the most important information about each type of species.

field element: str = None

Element assigned to this atom kind

field basis: str = None

Basis set for this atom kind

field potential: str = None

Name of pseudopotential for this atom kind

field auxiliary_basis: str | None = None

Auxiliary basis for this (if any) for this atom kind

field ghost: bool = None

Whether this atom kind is a ghost