README.rst

Python Multiscale Thermochemistry Toolbox (PyMuTT)

The Python Multiscale Thermochemistry Toolbox (PyMuTT) 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 available at: https://vlachosgroup.github.io/PyMuTT/

Useful Topics

• Outline to convert DFT data to empirical forms
• Explanation of enthalpy referencing
• Supported IO operations
• Examples
• How to contribute

Developers

• Gerhard Wittreich, P.E. ([email protected])
• Jonathan Lym ([email protected])

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.
• Matplotlib: Used for plotting thermodynamic data

Getting Started

1. Install the dependencies
2. Download the repository to your local machine
3. Add to parent folder to PYTHONPATH
4. 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

5. Look at examples using the code

License

This project is licensed under the MIT License - see the LICENSE.md file for details.