Skip to main content

Chemical kinetics code

Project description

ChemKinLib [![Build Status](https://travis-ci.org/cs207-group11/cs207-FinalProject.svg?branch=master)](https://travis-ci.org/cs207-group11/cs207-FinalProject.svg?branch=master) [![Coverage Status](https://coveralls.io/repos/github/cs207-group11/cs207-FinalProject/badge.svg?branch=master)](https://coveralls.io/github/cs207-group11/cs207-FinalProject?branch=master)
===================

### 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:

1) Clone the repository into you local system.

2) Execute in terminal: `python3 setup.py install` or `python3 -m pip install -e .`

OR

1) Execute in terminal: `pip3 install chemkinlib11`

2) Try executing `import chemkinlib` to 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](https://github.com/cs207-group11/cs207-FinalProject/blob/master/CS207_Documentation.pdf).

## Dependencies
See [requirements](https://github.com/cs207-group11/cs207-FinalProject/blob/master/requirements.txt) for dependencies.

## License
See [LICENSE](https://github.com/cs207-group11/cs207-FinalProject/blob/master/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](http://nvie.com/posts/a-successful-git-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


Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for chemkinlib11, version 0.1.3
Filename, size File type Python version Upload date Hashes
Filename, size chemkinlib11-0.1.3-py3-none-any.whl (46.8 kB) File type Wheel Python version py3 Upload date Hashes View hashes

Supported by

Elastic Elastic Search Pingdom Pingdom Monitoring Google Google BigQuery Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN DigiCert DigiCert EV certificate StatusPage StatusPage Status page