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 setup.py included in the package:

$ wget https://pypi.python.org/packages/source/c/chemlab/chemlab-0.1.tar.gz
$ tar xvzf chemlab-0.1.tar.gz
$ cd chemlab-0.1
$ sudo python setup.py 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.

_images/licl.png

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

Developement

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

$ git clone --recursive https://github.com/chemlab/chemlab.git

Complile the included extensions:

$ python setup.py build_ext --inplace

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

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

Project Versions

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