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

.. py:module:: aiida_pythonjob_ins.data

.. autoapi-nested-parse::

   Custom AiiDA Data types wrapping Euphonic objects.



Submodules
----------

.. toctree::
   :maxdepth: 1

   /autoapi/aiida_pythonjob_ins/data/base/index
   /autoapi/aiida_pythonjob_ins/data/crystal/index
   /autoapi/aiida_pythonjob_ins/data/force_constants/index
   /autoapi/aiida_pythonjob_ins/data/mixins/index
   /autoapi/aiida_pythonjob_ins/data/qpoint_phonon_modes/index


Classes
-------

.. autoapisummary::

   aiida_pythonjob_ins.data.EuphonicCrystalData
   aiida_pythonjob_ins.data.ForceConstantsData
   aiida_pythonjob_ins.data.QpointPhononModesData


Package 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``.



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

   Bases: :py:obj:`aiida_pythonjob_ins.data.mixins.CrystalStructureMixin`, :py:obj:`aiida_pythonjob_ins.data.base.EuphonicJSONData`


   Store a Euphonic ``ForceConstants`` object as an AiiDA node.


   .. py:method:: get_force_constants() -> euphonic.ForceConstants

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



   .. py:method:: from_castep(filepath: str | pathlib.Path) -> Self
      :classmethod:


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

      Uses the public reader ``ForceConstants.from_castep``.



   .. py:method:: from_phonopy(**kwargs) -> Self
      :classmethod:


      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``).



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

   Bases: :py:obj:`aiida_pythonjob_ins.data.mixins.CrystalStructureMixin`, :py:obj:`aiida_pythonjob_ins.data.base.EuphonicJSONData`


   Store a Euphonic ``QpointPhononModes`` object as an AiiDA node.


   .. py:method:: get_modes() -> euphonic.QpointPhononModes

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



   .. py:method:: to_kpoints() -> aiida.orm.KpointsData

      Convert the q-point positions to a native ``KpointsData``.

      Note: Euphonic modes carry no high-symmetry labels, so the returned
      ``KpointsData`` has positions only. Labels come from the ``KpointsData``
      used to *generate* the path (see the dispersion workflow).



   .. py:method:: to_bands(kpoints: aiida.orm.KpointsData | None = None) -> aiida.orm.BandsData

      Convert to a native ``BandsData`` (frequencies as bands) for plotting.

      Euphonic modes don't carry high-symmetry labels, so pass the path
      ``KpointsData`` to carry its labels (and exact positions) onto the
      ``BandsData``; then ``BandsData.show_mpl()`` yields a labelled plot.