Metadata-Version: 2.1
Name: pmutt
Version: 1.2.9
Summary: Python Multiscale Thermochemistry Toolbox (pmutt)
Home-page: https://github.com/VlachosGroup/pmutt
Author: Vlachos Research Group
Author-email: vlachos@udel.edu
License: UNKNOWN
Description: Python Multiscale Thermochemistry Toolbox (pMuTT)
        ==================================================
          
        The **P**\ ython **Mu**\ ltiscale **T**\ hermochemistry **T**\ oolbox
        (pMuTT) is a Python library for Thermochemistry developed by the
        Vlachos Research Group at the University of Delaware. This code was
        originally developed to convert *ab-initio* data from DFT to observable
        thermodynamic properties such as heat capacity, enthalpy, entropy, and
        Gibbs energy. These properties can be fit to empirical equations and
        written to different formats. 
        
        Documentation
        -------------
        See our `documentation page`_ for examples, equations used, and docstrings.
        
        Developers
        ----------
        
        -  Jonathan Lym (jlym@udel.edu)
        -  Gerhard Wittreich, P.E. (wittregr@udel.edu)
        
        Dependencies
        ------------
        
        -  Python3
        -  `Atomic Simulation Environment`_: Used for I/O operations and to
           calculate thermodynamic properties
        -  `Numpy`_: Used for vector and matrix operations
        -  `Pandas`_: Used to import data from Excel files
        -  `SciPy`_: Used for fitting heat capacities and generating smooth curves for
           reaction coordinate diagram
        -  `Matplotlib`_: Used for plotting thermodynamic data
        -  `pyGal`_: Similar to Matplotlib. Used for plotting interactive graphs.
        -  `PyMongo`_: Used to read/write to databases
        -  `dnspython`_: Used to connect to databases
        -  `NetworkX`_: Used to plot reaction networks.
        
        Getting Started
        ---------------
        1. Install using pip::
        
            pip install --user pmutt
           
        2. Run the tests by navigating to the `tests directory`_ in a
           command-line interface and inputting the following command::
        
            python -m unittest
        
        The expected output is shown below. The number of tests will not
        necessarily be the same. ::
        
            .........................
            ----------------------------------------------------------------------
            Ran 25 tests in 0.020s
        
            OK
        
        3. Look at `examples using the code`_
        
        License
        -------
        
        This project is licensed under the MIT License - see the `LICENSE.md`_
        file for details.
        
        Publications
        ------------
        - J. Lym, G.R Wittreich and D.G Vlachos, "A Python Multiscale Thermochemistry
          Toolbox (pMuTT) for Thermochemical and Kinetic Parameter Estimation"
          (submitted)
        
        Contributing
        ------------
        
        If you have a suggestion or find a bug, please post to our `Issues page`_ with 
        the ``enhancement`` or ``bug`` tag respectively.
        
        Finally, if you would like to add to the body of code, please:
        
        - fork the development branch
        - make the desired changes
        - write the appropriate unit tests
        - submit a `pull request`_.
        
        Questions
        ---------
        
        If you are having issues, please post to our `Issues page`_ with the 
        ``help wanted`` or ``question`` tag. We will do our best to assist.
        
        Funding
        -------
        
        This material is based upon work supported by the Department of Energy's Office 
        of Energy Efficient and Renewable Energy's Advanced Manufacturing Office under 
        Award Number DE-EE0007888-9.5.
        
        Special Thanks
        --------------
        
        -  Dr. Jeffrey Frey (pip and conda compatibility)
        -  Jaynell Keely (Logo design)
        
        .. _`documentation page`: https://vlachosgroup.github.io/pMuTT/
        .. _Atomic Simulation Environment: https://wiki.fysik.dtu.dk/ase/
        .. _Numpy: http://www.numpy.org/
        .. _Pandas: https://pandas.pydata.org/
        .. _SciPy: https://www.scipy.org/
        .. _Matplotlib: https://matplotlib.org/
        .. _`pyGal`: http://pygal.org/en/stable/
        .. _PyMongo: http://api.mongodb.com/python/current/
        .. _dnspython: http://www.dnspython.org/
        .. _networkx: https://networkx.github.io/
        .. _tests directory: https://github.com/VlachosGroup/pMuTT/tree/master/pmutt/tests
        .. _LICENSE.md: https://github.com/VlachosGroup/pMuTT/blob/master/LICENSE.md
        .. _`examples using the code`: https://vlachosgroup.github.io/pMuTT/examples.html
        .. _`Issues page`: https://github.com/VlachosGroup/pMuTT/issues
        .. _`pull request`: https://github.com/VlachosGroup/pMuTT/pulls
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Description-Content-Type: text/x-rst
