.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "auto_examples/plot_dispersion.py"
.. LINE NUMBERS ARE GIVEN BELOW.

.. only:: html

    .. note::
        :class: sphx-glr-download-link-note

        :ref:`Go to the end <sphx_glr_download_auto_examples_plot_dispersion.py>`
        to download the full example code.

.. rst-class:: sphx-glr-example-title

.. _sphx_glr_auto_examples_plot_dispersion.py:

Phonon band structure from CASTEP force constants
====================================================

Run :class:`~aiida_pythonjob_ins.workflows.DispersionWorkChain` on quartz force
constants (a CASTEP ``.castep_bin``), plot the band structure, and visualise the
AiiDA provenance graph that produced it.

.. GENERATED FROM PYTHON SOURCE LINES 10-14

Set up AiiDA
------------
A shared helper loads a temporary in-memory profile and a localhost Python code
(see ``_aiida_setup.py``). Nothing here touches your real AiiDA configuration.

.. GENERATED FROM PYTHON SOURCE LINES 14-21

.. code-block:: Python


    from _aiida_setup import example_data, get_python_code, show_provenance
    from aiida import orm
    from aiida.engine import run_get_node

    code = get_python_code()








.. GENERATED FROM PYTHON SOURCE LINES 22-26

Run the dispersion workflow
---------------------------
The workflow reads the force constants (a PythonJob), builds a seekpath q-point
path, interpolates the phonon modes, and composes a band structure.

.. GENERATED FROM PYTHON SOURCE LINES 26-42

.. code-block:: Python


    from aiida.plugins import WorkflowFactory

    # Load via WorkflowFactory (direct imports like
    # `from aiida_pythonjob_ins.workflows import DispersionWorkChain` also work)
    DispersionWorkChain = WorkflowFactory("pythonjob_ins.dispersion")

    results, node = run_get_node(
        DispersionWorkChain,
        castep_file=orm.SinglefileData(example_data("quartz.castep_bin")),
        q_spacing=orm.Float(0.05),
        code=code,
    )
    print(f"WorkChain finished OK: {node.is_finished_ok}")
    print(f"Outputs: {sorted(results)}")





.. rst-class:: sphx-glr-script-out

 .. code-block:: none

    Written to /tmp/tmp9prsijhl/euphonic_object.json
    Written to /tmp/tmpuf0zqm17/euphonic_object.json
    WorkChain finished OK: True
    Outputs: ['band_path', 'band_structure', 'phonon_modes', 'structure']




.. GENERATED FROM PYTHON SOURCE LINES 43-46

Plot the band structure
-----------------------
The output is a native AiiDA ``BandsData``; use its built-in matplotlib plotting.

.. GENERATED FROM PYTHON SOURCE LINES 46-50

.. code-block:: Python


    bands = results["band_structure"]
    bands.show_mpl()




.. image-sg:: /auto_examples/images/sphx_glr_plot_dispersion_001.png
   :alt: plot dispersion
   :srcset: /auto_examples/images/sphx_glr_plot_dispersion_001.png
   :class: sphx-glr-single-img





.. GENERATED FROM PYTHON SOURCE LINES 51-56

Provenance
----------
Every step -- the read/interpolate PythonJobs and the structure/path/bands
calcfunctions -- is recorded. Here is the graph that produced the band
structure.

.. GENERATED FROM PYTHON SOURCE LINES 56-58

.. code-block:: Python


    show_provenance(node, title="Dispersion workflow provenance")



.. image-sg:: /auto_examples/images/sphx_glr_plot_dispersion_002.png
   :alt: Dispersion workflow provenance
   :srcset: /auto_examples/images/sphx_glr_plot_dispersion_002.png
   :class: sphx-glr-single-img


.. rst-class:: sphx-glr-script-out

 .. code-block:: none


    <Figure size 1200x1207.91 with 1 Axes>




.. rst-class:: sphx-glr-timing

   **Total running time of the script:** (0 minutes 9.805 seconds)


.. _sphx_glr_download_auto_examples_plot_dispersion.py:

.. only:: html

  .. container:: sphx-glr-footer sphx-glr-footer-example

    .. container:: sphx-glr-download sphx-glr-download-jupyter

      :download:`Download Jupyter notebook: plot_dispersion.ipynb <plot_dispersion.ipynb>`

    .. container:: sphx-glr-download sphx-glr-download-python

      :download:`Download Python source code: plot_dispersion.py <plot_dispersion.py>`

    .. container:: sphx-glr-download sphx-glr-download-zip

      :download:`Download zipped: plot_dispersion.zip <plot_dispersion.zip>`


.. only:: html

 .. rst-class:: sphx-glr-signature

    `Gallery generated by Sphinx-Gallery <https://sphinx-gallery.github.io>`_