- Version: 0.4.1
- Author: Gabriele Lanaro
- Contributors: Yotam Y. Avital, Adam Jackson, Jaime Rodriguez-Guerra
- 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 the GNU LGPL license if the PyQt parts are omitted (such as chemlab.graphics and chemlab.mviewer packages) or the GNU GPL3 license otherwise. See lgpl.txt and gpl.txt files attached.