• Version: 0.2
• Author: Gabriele Lanaro
• Email: python-chemlab@googlegroups.com
• 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.

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

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

Go to http://github.com/chemlab/chemlab or send an email to python-chemlab@googlegroups.com.

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