aiida_pythonjob_ins.data.crystal

AiiDA Data node wrapping a Euphonic Crystal object.

Crystal is euphonic’s crystal-structure representation (cell, atom positions, species, masses). This node is the bridge between euphonic’s representation and AiiDA’s native StructureData, and the single home for those conversions. https://euphonic.readthedocs.io/en/stable/

Classes

EuphonicCrystalData

Store a Euphonic Crystal object as an AiiDA node.

Module Contents

class aiida_pythonjob_ins.data.crystal.EuphonicCrystalData(euphonic_object: Any | None = None, **kwargs)

Bases: aiida_pythonjob_ins.data.base.EuphonicJSONData

Store a Euphonic Crystal object as an AiiDA node.

Note: this deliberately does not use CrystalStructureMixin – the wrapped object is the crystal (it has no .crystal attribute), so to_structure is defined directly here.

get_crystal() → euphonic.Crystal

Return the wrapped euphonic.Crystal.

to_structure() → aiida.orm.StructureData

Convert to a native AiiDA StructureData (no ASE).

to_spglib_cell() → tuple

Return the spglib (lattice, positions, numbers) tuple.

Delegates to euphonic’s own Crystal.to_spglib_cell.

classmethod from_structure(structure: aiida.orm.StructureData) → Self

Build a node from a native AiiDA StructureData.