ajjackson / chemlab

The chemistry library you were waiting for

chemlab - the python chemistry package you were waiting for

• Version: 0.3
• Author: Gabriele Lanaro
• Contributors: Yotam Y. Avital, Adam Jackson
• Email: [email protected]
• Website: http://chemlab.github.com/chemlab
• Docs: http://chemlab.rtfd.org
• Github: http://github.com/chemlab/chemlab

chemlab is a python library and a set of utilities built to ease the life of the computational chemist. It takes inspiration from other python scientific library such as numpy, scipy and matplotlib, and aims to bring a consistent and simple API by following the python guidelines.

Computational and theoretical chemistry is a huge field, and providing a program that encompasses all aspect of it is an impossible task. The spirit of chemlab is to provide a common ground from where you can build specific programs. For this reason it includes an easily extendable molecular viewer and flexible field-independent data structures.

chemlab is looking for contributors, it includes a good documentation and has an easy structure to get in. Feel free to send me anything that you may do with chemlab, from supporting a new file format to writing a new graphic renderer, even if you don'think it's perfect. Send me an email or write an issue on the github page.

Installation

TIP: more updated instructions are located in the docs: http://chemlab.readthedocs.org/en/latest/installation.html

chemlab is currently tested on Ubuntu 13.04. First install the dependencies:

$ sudo apt-get install python-numpy python-scipy python-pyside python-opengl cython python-matplotlib

Then install chemlab from the setup.py included:

$ sudo python setup.py install

NOTE: For python3 support install the corresponding python3 packages available in your distribution or use pip.

Documentation

Refer to the documentation link at the beginning of this file.

Bug Reports

Go to http://github.com/chemlab/chemlab or send an email to [email protected].

License

chemlab is released under GNU GPL3 (see COPYING attached).