httk.atomistic.ase_atoms_view

ASE Atoms view for the httk.atomistic structure family.

ASE is an optional dependency. This module intentionally imports it unconditionally, so the package-level exports can guard the import while documentation tools can see the public ASEAtomsView definition.

Classes

ASEAtomsView

Present a StructureLike as ASE Atoms.

Module Contents

class httk.atomistic.ase_atoms_view.ASEAtomsView(obj: httk.atomistic.structure_like.StructureLike, **hints: Any)

Bases: httk.atomistic.structure_view.StructureView, ase.Atoms

Present a StructureLike as ASE Atoms.

The conversion carries the structure quartet: cell, reduced positions, atomic numbers, and periodicity. ASE must be installed to construct this view. Mixed or attached species cannot be represented by ASE atomic numbers and raise TypeError.

unwrap() → Any

Return the raw object represented by the underlying structure backend.