.. jl_spectra_2_structure.primary_data_creation

primary_data_creation
=====================

This page includes documentation for generating the primary dataset from concatenated VASP CHARGEMOL files.
The vasp files should be in a folder called freq and should be a concatenated file called vasprun2.xml that
contain the forces from vasprun.xmls that correspond to frequency calculations.
The first concatenated vasprun.xml is from a local minima calcualtion. Then atoms [1-n] are perturbed in the
+x, -x, +y -y, +z, -z directions in that order. This order is important for correctly parameterizing the Hession.

.. toctree::
   :maxdepth: 4
   :caption: Contents:

   /primary_data_creation/dft_2_data

   /primary_data_creation/coordination

   /primary_data_creation/file_parser