xdatbus.c04_xml2xyz
===================

.. py:module:: xdatbus.c04_xml2xyz


Functions
---------

.. autoapisummary::

   xdatbus.c04_xml2xyz.xml2xyz
   xdatbus.c04_xml2xyz.main


Module Contents
---------------

.. py:function:: xml2xyz(xml_dir='./', output_path='./', train_ratio=1.0, free_energy=True, show_progress=False)

   Convert the vasprun.xml files to extended xyz files.

       Parameters
       ----------
       xml_dir : str
           Input path of the vasprun.xml files
       output_path : str
           Output path of the extended xyz files
       train_ratio : float (optional)
           The ratio of training set
       free_energy : bool (optional)
           Whether to keep the free energy from the xml files
       show_progress : bool (optional)
           Show the progress bar or not


.. py:function:: main()