.. _homepage:

AutoMech
===========================================

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Large-Scale Automated Mechanism Modeling
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   `Database`_


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    * - `AutoIO`_
      - `AutoFile`_
      - `AutoChem`_
      - Mechdriver
      - Mechanalyzer
      -
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      - `Conda`_
      - `GitHub`_
      - :ref:`publications`
      - :ref:`aboutus`


AutoMech is an Open-Source Programming Package designed for large-scale, high-level computational
thermochemistry and kinetics.  The goal of AutoMech Project is to improve combustion chemical modeling.
In part this is accomplished by providing the large database of information we have already gathered with
AutoMech and in part by providing tutorials and easy conda downloadfor outside users to explore their own mechanisms.
The packages run collectively through the mechdriver workflow for the automatic prediction of the kinetics
for large sets of reactions via ab initio transition-state-theory based master-equation calculations.
The primary input is simply the mechanism, a dictionary relating chemically identifiable species descriptors
(e.g., SMILES or InChIs) to species labels in the mechanism,
and a specification of the electronic structure and transition state theory models to be implemented.
While each library was designed with the holistic workflow in mind they can be used standalone.
They include tools for  chemical transformation and identification (AutoChem), 
input, output, and parsing of electronic structure and related operations (AutoIO), 
databasing of molecular properties (AutoFile), and mechansims manipulation and 
statistical thermodynamics calculations (mechanalyzer).


.. _AutoFile: https://sne-autofile.readthedocs.io/en/dev/
.. _AutoIO: https://sne-autoio.readthedocs.io/en/latest/
.. _AutoChem: https://sne-autochem.readthedocs.io/en/latest/
.. _GitHub: https://github.com/Auto-Mech
.. _Conda: https://anaconda.org/Auto-Mech
.. _About Us: https://anaconda.org/Auto-Mech
.. _Database: https://sne-autofile.readthedocs.io/en/dev/


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Documentation
^^^^^^^^^^^^^^

`AutoIO`_
 
`AutoFile`_ 

`AutoChem`_ 

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