:py:mod:`ccs_fit`
=================

.. py:module:: ccs_fit


Subpackages
-----------
.. toctree::
   :titlesonly:
   :maxdepth: 3

   common/index.rst
   data/index.rst
   fitting/index.rst
   scripts/index.rst


Package Contents
----------------


Functions
~~~~~~~~~

.. autoapisummary::

   ccs_fit.ccs_build_db
   ccs_fit.ccs_export_sktable
   ccs_fit.ccs_fetch
   ccs_fit.ccs_fit
   ccs_fit.ccs_validate
   ccs_fit.write_FF



.. py:function:: ccs_build_db(mode=None, DFT_DB=None, DFTB_DB=None, file_list=None, greedy=False, greed_threshold=0.0001, overwrite=False, verbose=False)


.. py:function:: ccs_export_sktable(CCS_params_file)


.. py:function:: ccs_fetch(mode=None, DFT_DB=None, R_c=6.0, Ns='all', DFTB_DB=None, charge_dict=None, include_forces=False, verbose=False)

   Function to read files and output structures.json

   Input
   -----
       mode : string
           To what target the spline should be fitted. Options are [CCS,CCS+Q,DFTB,PRUNED_CCS]
       DFT_DB : string
           optional: target database
       R_c : float
           optional: Distance cut-off. Defaults to 6.0.

   :returns: **structures.json** -- Collection of structures in .json format.
   :rtype: JSON file

   .. rubric:: Example

   To be added.


.. py:function:: ccs_fit(filename)

   Parses the input files and fits the reference data.

   :param filename: The input file (input.json).
   :type filename: str


.. py:function:: ccs_validate(mode=None, CCS_params=None, Ns='all', DFT_DB='DFT.db', CCS_DB='CCS_validate.db', DFTB_DB=None, charge_dict=None, charge_scaling=False, include_forces=False, verbose=False)

   Function to verify database generation.
   ---------------------------------------

   Input
   -----
       mode : str
           String describing which mode is used, supported modes are:
               CCS:   CCS_params_file(string) NumberOfSamples(int) DFT.db(string)")
               CCS+Q: CCS_params_file(string) NumberOfSamples(int) DFT.db(string) charge_dict(string) charge_scaling(bool)")
               DFTB:  CCS_params_file(string) NumberOfSamples(int) DFT.db(string) DFTB.db(string)")

   :rtype: To be specified.

   Example usage
   -------------
       ccs_validate MODE [...]


.. py:function:: write_FF(CCS_params_file)