Installation and Quickstart

chemlab is currently tested on Ubuntu 12.10 and python 2.7. First install the dependencies:

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

Download unpack and install chemalb from the included in the package:

$ wget
$ tar xvzf chemlab-0.1.tar.gz
$ cd chemlab-0.1
$ sudo python install

Test the newly installed package by typing:

$ chemlab view tests/data/cry.gro

The molecular viewer should display a crystal, if not, file an issue on github.


Once you’re setup you’re ready to to dig in chemlab’s features contained in the User Manual.


After installing the dependencies, grab the chemlab source from git:

$ git clone --recursive

Complile the included extensions:

$ python build_ext --inplace

Just add the chemlab directory to the PYTHONPATH in your .bashrc:

export PYTHONPATH=$PYTHONPATH:/path/to/chemlab

Project Versions

Table Of Contents

Previous topic

Welcome to chemlab’s documentation!

Next topic

Atoms, Molecules and Systems

This Page