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

.. only:: html

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

        Click :ref:`here <sphx_glr_download_flow_gallery_run_ht_si_ebands.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_flow_gallery_run_ht_si_ebands.py:


Band structure Flow with factory functions
==========================================

This example show how to build a flow to compute the band structure and the DOS of silicon.
Input files are automatically generated with factory functions designed for automatic calculations.

.. GENERATED FROM PYTHON SOURCE LINES 9-62

.. code-block:: default

    import sys
    import os
    import abipy.data as abidata
    import abipy.flowtk as flowtk

    from abipy import abilab


    def build_flow(options):
        # Working directory (default is the name of the script with '.py' removed and "run_" replaced by "flow_")
        if not options.workdir:
            options.workdir = os.path.basename(sys.argv[0]).replace(".py", "").replace("run_", "flow_")

        # Initialize structure and pseudos.
        structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
        pseudos = abidata.pseudos("14si.pspnc")

        # Initialize the flow.
        flow = flowtk.Flow(workdir=options.workdir, manager=options.manager)

        # Use the ebands_input factory function to build a MultiDataset.
        # keyword args are optional (default values are given or computed automatically, see docs).
        multi = abilab.ebands_input(structure, pseudos, kppa=40, dos_kppa=80,
                                    nscf_nband=6, ndivsm=10, ecut=6, spin_mode="unpolarized")

        work = flowtk.BandStructureWork(scf_input=multi[0], nscf_input=multi[1], dos_inputs=multi[2])
        flow.register_work(work)

        return flow


    # This block generates the thumbnails in the AbiPy gallery.
    # You can safely REMOVE this part if you are using this script for production runs.
    if os.getenv("READTHEDOCS", False):
        __name__ = None
        import tempfile
        options = flowtk.build_flow_main_parser().parse_args(["-w", tempfile.mkdtemp()])
        build_flow(options).graphviz_imshow()


    @flowtk.flow_main
    def main(options):
        """
        This is our main function that will be invoked by the script.
        flow_main is a decorator implementing the command line interface.
        Command line args are stored in `options`.
        """
        return build_flow(options)


    if __name__ == "__main__":
        sys.exit(main())




.. image:: /flow_gallery/images/sphx_glr_run_ht_si_ebands_001.png
    :alt: run ht si ebands
    :class: sphx-glr-single-img





.. GENERATED FROM PYTHON SOURCE LINES 63-99

Run the script with:

    run_hs_si_ebands.py -s

Use:

   abirun.py flow_h_si_ebands deps

To print the connections among the tasks.

.. code-block:: bash

    <ScfTask, node_id=241095, workdir=flow_ht_si_ebands/w0/t0>

    <NscfTask, node_id=241096, workdir=flow_ht_si_ebands/w0/t1>
      +--<ScfTask, node_id=241095, workdir=flow_ht_si_ebands/w0/t0>

    <NscfTask, node_id=241097, workdir=flow_ht_si_ebands/w0/t2>
      +--<ScfTask, node_id=241095, workdir=flow_ht_si_ebands/w0/t0>

``w0/t1`` is a band structure calculation along a k-path
 while ``w0/t2`` produced KS eigenvalues in the IBZ for the DOS.

 You can use ipython to plot the electronic bands with the DOS:

.. code-block:: ipython

   In [1]: %matplotlib
   In [2]: from abipy import abilab
   In [3]: gsr_kpath = abilab.abiopen("flow_ht_si_ebands/w0/t1/outdata/out_GSR.nc")
   In [4]: gsr_kmesh = abilab.abiopen("flow_ht_si_ebands/w0/t2/outdata/out_GSR.nc")
   In [5]: gsr_kpath.ebands.plot_with_edos(gsr_kmesh.ebands.get_edos())

.. image:: https://github.com/abinit/abipy_assets/blob/master/run_ht_si_ebands.png?raw=true
   :alt: Band structure of Si in the IBZ and along a k-path



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

   **Total running time of the script:** ( 0 minutes  0.480 seconds)


.. _sphx_glr_download_flow_gallery_run_ht_si_ebands.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/flow_gallery/run_ht_si_ebands.ipynb
      :alt: Launch binder
      :width: 150 px


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

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



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

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


.. only:: html

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

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