.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "auto_examples/plot_dos.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_dos.py>`
        to download the full example code.

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

.. _sphx_glr_auto_examples_plot_dos.py:

Phonon density of states from CASTEP force constants
======================================================

Run :class:`~aiida_pythonjob_ins.workflows.DosWorkChain` on quartz force constants
(a CASTEP ``.castep_bin``), plot the density of states, and visualise the AiiDA
provenance graph.

.. GENERATED FROM PYTHON SOURCE LINES 10-13

Set up AiiDA
------------
A shared helper loads a temporary in-memory profile and a localhost Python code.

.. GENERATED FROM PYTHON SOURCE LINES 13-20

.. 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 21-25

Run the DOS workflow
--------------------
The workflow reads the force constants (a PythonJob), then samples a
Monkhorst-Pack grid and computes the DOS with adaptive broadening.

.. GENERATED FROM PYTHON SOURCE LINES 25-41

.. code-block:: Python


    from aiida.plugins import WorkflowFactory

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

    results, node = run_get_node(
        DosWorkChain,
        castep_file=orm.SinglefileData(example_data("quartz.castep_bin")),
        q_spacing=orm.Float(0.15),  # MP-grid spacing (1/Angstrom)
        energy_spacing=orm.Float(1.0),  # DOS bin width (meV)
        code=code,
    )
    print(f"WorkChain finished OK: {node.is_finished_ok}")





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

 .. code-block:: none

    Written to /tmp/tmpphb2ho04/euphonic_object.json
    WorkChain finished OK: True




.. GENERATED FROM PYTHON SOURCE LINES 42-45

Plot the density of states
--------------------------
The output is a native AiiDA ``XyData`` (energy vs DOS).

.. GENERATED FROM PYTHON SOURCE LINES 45-59

.. code-block:: Python


    import matplotlib.pyplot as plt

    dos = results["dos"]
    _, energy, energy_unit = dos.get_x()
    ((_, density, dos_unit),) = dos.get_y()

    fig, ax = plt.subplots()
    ax.plot(energy, density)
    ax.set_xlabel(f"Energy ({energy_unit})")
    ax.set_ylabel(f"Density of states ({dos_unit})")
    ax.set_title("Quartz phonon DOS")
    fig.tight_layout()




.. image-sg:: /auto_examples/images/sphx_glr_plot_dos_001.png
   :alt: Quartz phonon DOS
   :srcset: /auto_examples/images/sphx_glr_plot_dos_001.png
   :class: sphx-glr-single-img





.. GENERATED FROM PYTHON SOURCE LINES 60-62

Provenance
----------

.. GENERATED FROM PYTHON SOURCE LINES 62-64

.. code-block:: Python


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



.. image-sg:: /auto_examples/images/sphx_glr_plot_dos_002.png
   :alt: DOS workflow provenance
   :srcset: /auto_examples/images/sphx_glr_plot_dos_002.png
   :class: sphx-glr-single-img


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

 .. code-block:: none


    <Figure size 1200x762.373 with 1 Axes>




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

   **Total running time of the script:** (0 minutes 7.073 seconds)


.. _sphx_glr_download_auto_examples_plot_dos.py:

.. only:: html

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

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

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

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

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

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

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


.. only:: html

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

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