aiida_pythonjob_ins.data.force_constants

AiiDA Data node wrapping a Euphonic ForceConstants object.

ForceConstants is the primary input object for lattice-dynamics workflows: it holds the interatomic force constants (plus crystal + optional dipole data) from which phonons at arbitrary q-points are interpolated. https://euphonic.readthedocs.io/en/stable/force-constants.html

Classes

ForceConstantsData

Store a Euphonic ForceConstants object as an AiiDA node.

Module Contents

class aiida_pythonjob_ins.data.force_constants.ForceConstantsData(euphonic_object: Any | None = None, **kwargs)

Bases: aiida_pythonjob_ins.data.mixins.CrystalStructureMixin, aiida_pythonjob_ins.data.base.EuphonicJSONData

Store a Euphonic ForceConstants object as an AiiDA node.

get_force_constants() → euphonic.ForceConstants

Return the wrapped euphonic.ForceConstants.

classmethod from_castep(filepath: str | pathlib.Path) → Self

Build a node by reading a CASTEP .castep_bin/.check file.

Uses the public reader ForceConstants.from_castep.

classmethod from_phonopy(**kwargs) → Self

Build a node from Phonopy output via ForceConstants.from_phonopy.

Requires the optional phonopy extra. Keyword arguments are forwarded (e.g. path, summary_name, fc_name).