- Version: 0.4
- Author: Gabriele Lanaro
- Contributors: Yotam Y. Avital, Adam Jackson
- 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
The easiest way to install chemlab is to use the Anaconda python distribution from the following link.
Then you can run the following command:
conda install -c http://conda.binstar.org/gabrielelanaro chemlab
You can also install chemlab on Ubuntu 14.04 using apt. First install the dependencies:
$ sudo apt-get install python-numpy python-scipy python-opengl cython python-matplotlib python-qt4-gl python-qt4
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.
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).