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

.. only:: html

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

        Click :ref:`here <sphx_glr_download_gallery_plot_phbands_nkpt_tsmear.py>`
        to download the full example code or to run this example in your browser via Binder

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

.. _sphx_glr_gallery_plot_phbands_nkpt_tsmear.py:


Multiple phonon bands with DDB robot
====================================

This example shows how to plot several phonon band structures on a grid.

.. important::

    Note that a **manager.yml** file and an abinit installation are required
    to run this script as AbiPy needs to invoke anaddb to compute phonons from the DDB file.

.. GENERATED FROM PYTHON SOURCE LINES 15-17

We start by defining a list of DDB files:
obtained with the same structure but different k-mesh and tmear:

.. GENERATED FROM PYTHON SOURCE LINES 17-36

.. code-block:: default


    from abipy import abilab
    import abipy.data as abidata
    import os

    paths = [
        #"mgb2_444k_0.01tsmear_DDB",
        #"mgb2_444k_0.02tsmear_DDB",
        #"mgb2_444k_0.04tsmear_DDB",
        "mgb2_888k_0.01tsmear_DDB",
        #"mgb2_888k_0.02tsmear_DDB",
        "mgb2_888k_0.04tsmear_DDB",
        "mgb2_121212k_0.01tsmear_DDB",
        #"mgb2_121212k_0.02tsmear_DDB",
        "mgb2_121212k_0.04tsmear_DDB",
    ]

    paths = [os.path.join(abidata.dirpath, "refs", "mgb2_phonons_nkpt_tsmear", f) for f in paths]








.. GENERATED FROM PYTHON SOURCE LINES 37-38

Now we initialize the DdbRobot from this list of paths:

.. GENERATED FROM PYTHON SOURCE LINES 38-42

.. code-block:: default


    robot = abilab.DdbRobot.from_files(paths)
    print(robot.keys())





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

 Out:

 .. code-block:: none

    odict_keys(['../../data/refs/mgb2_phonons_nkpt_tsmear/mgb2_888k_0.01tsmear_DDB', '../../data/refs/mgb2_phonons_nkpt_tsmear/mgb2_888k_0.04tsmear_DDB', '../../data/refs/mgb2_phonons_nkpt_tsmear/mgb2_121212k_0.01tsmear_DDB', '../../data/refs/mgb2_phonons_nkpt_tsmear/mgb2_121212k_0.04tsmear_DDB'])




.. GENERATED FROM PYTHON SOURCE LINES 43-47

Now we change the keys associated to the different files
by defining a function that computes the new label from the
info reported in the ddb object.
These lables are then used to generate the legend in the matplotlib plot.

.. GENERATED FROM PYTHON SOURCE LINES 47-51

.. code-block:: default


    robot.remap_labels(lambda ddb: "nkpt: %s, tsmear: %.2f" % (ddb.header["nkpt"], ddb.header["tsmear"]))
    print(robot.keys())





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

 Out:

 .. code-block:: none

    odict_keys(['nkpt: 256, tsmear: 0.01', 'nkpt: 256, tsmear: 0.04', 'nkpt: 864, tsmear: 0.01', 'nkpt: 864, tsmear: 0.04'])




.. GENERATED FROM PYTHON SOURCE LINES 52-54

Invoke anaddb to build a PhononBands plotter.
We use a small q-mesh for the ph-DOS to speedup the computation:

.. GENERATED FROM PYTHON SOURCE LINES 54-57

.. code-block:: default


    r = robot.anaget_phonon_plotters(nqsmall=2)








.. GENERATED FROM PYTHON SOURCE LINES 58-59

To group the results by tsmear use:

.. GENERATED FROM PYTHON SOURCE LINES 59-62

.. code-block:: default


    r.phbands_plotter.gridplot_with_hue("tsmear")




.. image:: /gallery/images/sphx_glr_plot_phbands_nkpt_tsmear_001.png
    :alt: tsmear = 0.01, tsmear = 0.04
    :class: sphx-glr-single-img


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

 Out:

 .. code-block:: none


    <Figure size 640x480 with 2 Axes>



.. GENERATED FROM PYTHON SOURCE LINES 63-64

If Phonon DOSes are wanted, use:

.. GENERATED FROM PYTHON SOURCE LINES 64-70

.. code-block:: default


    r.phbands_plotter.gridplot_with_hue("tsmear", with_dos=True)

    #r.phbands_plotter.gridplot()

    robot.close()



.. image:: /gallery/images/sphx_glr_plot_phbands_nkpt_tsmear_002.png
    :alt: tsmear = 0.01, tsmear = 0.04
    :class: sphx-glr-single-img






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

   **Total running time of the script:** ( 0 minutes  5.266 seconds)


.. _sphx_glr_download_gallery_plot_phbands_nkpt_tsmear.py:


.. only :: html

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


  .. container:: binder-badge

    .. image:: images/binder_badge_logo.svg
      :target: https://mybinder.org/v2/gh/abinit/abipy/gh-pages?filepath=notebooks/gallery/plot_phbands_nkpt_tsmear.ipynb
      :alt: Launch binder
      :width: 150 px


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

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



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

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


.. only:: html

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

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