ChemKinLib 
Group #11: Karan R. Motwani, Shiyu Huang, Hannah Sim, and Haixing Yin.
ChemKinLib (Chemical Kinetics Library) consists of classes and functions to allow the user to interpret the kinetics of a system of chemical reaction by computing the associated reaction rates. The library currently supports:
- Elementary reactions: irreversible and reversible
And of these reactions, the following reaction rate coefficients are supported:
- Constant
- Arrhenius
- Modified Arrhenius
This Python library is designed to exhibit flexibility, extensibility, and ease of use. The initial input provided by the user is an .xml file while other individual parameters (temperature and concentrations) are entered during runtime.
Installation
There are two options for installing ChemKinLib:
-
Clone the repository into you local system.
-
Execute in terminal:
python3 setup.py installorpython3 -m pip install -e .
OR
-
Execute in terminal:
pip3 install chemkinlib11 -
Try executing
import chemkinlibto test the installation in your terminal.
Examples
There are two examples in the examples subdirectory: (a) rev_rxns.py (system of reversible, elementary reactions) and (b) irrev_rxns.py (system of irreversible, elementary reactions). They show the user how to set up a calculation using ChemKinLib to compute the reaction rate of each specie involved in the reactions. In addition, there is an iPython notebook tutorial (basic-tutorial.ipynb) that goes through the steps to compute reaction rates for a set of irreversible reactions.
Documentation
The documentation for the library can be found here.
Dependencies
See requirements for dependencies.
License
See LICENSE file distributed with ChemKinLib for more information.
Contributing
Contributions are welcome (post project evaluation). If you wish to contribute, please take a few moment to review the branching model this repository utilizes.
Support
If you have questions or need help with using or contributing to the repository, feel free to ask questions through: https://github.com/cs207-group11/cs207-FinalProject/issues
