aiida_pythonjob_ins.data.crystal
================================

.. py:module:: aiida_pythonjob_ins.data.crystal

.. autoapi-nested-parse::

   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
-------

.. autoapisummary::

   aiida_pythonjob_ins.data.crystal.EuphonicCrystalData


Module Contents
---------------

.. py:class:: EuphonicCrystalData(euphonic_object: Any | None = None, **kwargs)

   Bases: :py:obj:`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.


   .. py:method:: get_crystal() -> euphonic.Crystal

      Return the wrapped :class:`euphonic.Crystal`.



   .. py:method:: to_structure() -> aiida.orm.StructureData

      Convert to a native AiiDA ``StructureData`` (no ASE).



   .. py:method:: to_spglib_cell() -> tuple

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

      Delegates to euphonic's own ``Crystal.to_spglib_cell``.



   .. py:method:: from_structure(structure: aiida.orm.StructureData) -> Self
      :classmethod:


      Build a node from a native AiiDA ``StructureData``.