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.

.. image:: https://raw.githubusercontent.com/VlachosGroup/pMuTT/master/docs/source/logos/pmutt_web.png :target: https://vlachosgroup.github.io/pMuTT/ :align: center

Documentation

See our documentation page_ for examples, equations used, and docstrings.

Developers

Jonathan Lym, Ph.D. (jonathanalym@gmail.com)
Gerhard Wittreich, Ph.D, P.E. (wittregr@udel.edu)

Dependencies

Python3
Atomic Simulation Environment_: Used for I/O operations and to calculate some thermodynamic properties
Numpy_: Used for vector and matrix operations
Pandas_: Used to import data from Excel files
xlrd_: Used by Pandas to import 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
More Itertools_: Used for writing ranges for OpenMKM output.
PyYAML_: Used to write YAML input files for OpenMKM.

Getting Started

Install using pip (see documentation for more thorough instructions_)::

pip install pmutt
Look at examples using the code_
Run the unit tests_.

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, Computer Physics Communications (2019) 106864, https://doi.org/10.1016/j.cpc.2019.106864.

Contributing

If you have a suggestion or find a bug, please post to our Issues page_ with the |enhancement_label| or |bug_label| 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_label| or |question_label| 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.