Python Multiscale Thermochemistry Toolbox (pMuTT)
The Python Multiscale Thermochemistry Toolbox (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, 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 
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
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)
Release files for pmutt 1.4.17
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
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Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| pmutt-1.4.17-py3-none-any.whl | Python 3 | none | any | Details for pmutt-1.4.17-py3-none-any.whl |
Total release size: 1.4 MB
Release files / pmutt-1.4.17.tar.gz
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