:orphan:

Examples
========

A collection of worked examples. They are executed when the documentation is
built and rendered as a gallery; each can also be downloaded as an executable
Jupyter notebook for further experimentation.

Every example runs a real AiiDA workflow in a temporary, throwaway profile (set
up by a shared helper, ``_aiida_setup.py``), plots the scientific result, and
visualises the AiiDA **provenance graph** that records how it was produced.

Sample data (CASTEP and Phonopy inputs) is bundled in the repository's
``tests/data`` directory and located by the examples at runtime.


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  <div id='sg-tag-list' class='sphx-glr-tag-list'></div>


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    <div class="sphx-glr-thumbcontainer" tooltip="Run DispersionWorkChain on quartz force constants (a CASTEP .castep_bin), plot the band structure, and visualise the AiiDA provenance graph that produced it.">

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  .. image:: /auto_examples/images/thumb/sphx_glr_plot_dispersion_thumb.png
    :alt:

  :doc:`/auto_examples/plot_dispersion`

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      <div class="sphx-glr-thumbnail-title">Phonon band structure from CASTEP force constants</div>
    </div>


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    <div class="sphx-glr-thumbcontainer" tooltip="Run DosWorkChain on quartz force constants (a CASTEP .castep_bin), plot the density of states, and visualise the AiiDA provenance graph.">

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  .. image:: /auto_examples/images/thumb/sphx_glr_plot_dos_thumb.png
    :alt:

  :doc:`/auto_examples/plot_dos`

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      <div class="sphx-glr-thumbnail-title">Phonon density of states from CASTEP force constants</div>
    </div>


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    <div class="sphx-glr-thumbcontainer" tooltip="Run ToscaFromForceConstantsWorkChain on quartz force constants (a CASTEP .castep_bin). The workflow reads the force constants, samples phonon modes across the Brillouin zone, and delegates the spectrum calculation to ToscaFromModesWorkChain -- which appears in the provenance graph as a called sub-workflow.">

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  .. image:: /auto_examples/images/thumb/sphx_glr_plot_tosca_from_force_constants_thumb.png
    :alt:

  :doc:`/auto_examples/plot_tosca_from_force_constants`

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      <div class="sphx-glr-thumbnail-title">TOSCA spectrum from CASTEP force constants</div>
    </div>


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    <div class="sphx-glr-thumbcontainer" tooltip="Read force constants from Phonopy output (NaCl: phonopy.yaml + FORCE_CONSTANTS + BORN) as a PythonJob, then reuse the same DispersionWorkChain and DosWorkChain -- they accept a force_constants node, so nothing about them is CASTEP-specific.">

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  .. image:: /auto_examples/images/thumb/sphx_glr_plot_phonopy_bands_and_dos_thumb.png
    :alt:

  :doc:`/auto_examples/plot_phonopy_bands_and_dos`

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      <div class="sphx-glr-thumbnail-title">Band structure and DOS from Phonopy input</div>
    </div>


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    <div class="sphx-glr-thumbcontainer" tooltip="Run ToscaFromModesWorkChain on ethanol phonon modes to simulate the inelastic-neutron-scattering spectrum the TOSCA spectrometer would record, plot it grouped two different ways, and visualise the AiiDA provenance graph.">

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  .. image:: /auto_examples/images/thumb/sphx_glr_plot_tosca_from_modes_thumb.png
    :alt:

  :doc:`/auto_examples/plot_tosca_from_modes`

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      <div class="sphx-glr-thumbnail-title">TOSCA spectrum from precomputed phonon modes</div>
    </div>


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    </div>


.. toctree::
   :hidden:

   /auto_examples/plot_dispersion
   /auto_examples/plot_dos
   /auto_examples/plot_tosca_from_force_constants
   /auto_examples/plot_phonopy_bands_and_dos
   /auto_examples/plot_tosca_from_modes


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  .. container:: sphx-glr-footer sphx-glr-footer-gallery

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

      :download:`Download all examples in Python source code: auto_examples_python.zip </auto_examples/auto_examples_python.zip>`

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

      :download:`Download all examples in Jupyter notebooks: auto_examples_jupyter.zip </auto_examples/auto_examples_jupyter.zip>`


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

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