Installation and Quickstart

chemlab is currently tested on Ubuntu 13.04 and python 2.7, it should work on 3.3 too. First install the dependencies:

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

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

$ wget
$ tar xvzf chemlab-0.3.tar.gz
$ cd chemlab-0.3
$ sudo python build_ext --inplace
$ 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. You may start from 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

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