#+TITLE: =jasp=

This is a python module for running VASP our (the Kitchin group) way. See http://kitchingroup.cheme.cmu.edu/dft-book for comprehensive examples of using =jasp=.

Briefly, =jasp= simplifies creation of calculation scripts, automates job submission and management to a queue system, and provides more functionality than the ase.calculators.vasp module. Python 2.7 is probably required, and =jasp= uses as many new features of python as possible.


* Installation
First clone the repository, and make sure the =jasp= directory in the repository is on your PYTHONPATH. 

You need to have the following environment variables set:

#+BEGIN_EXAMPLE
VASP_PP_PATH   - path to the directory containing your POTCAR files
VASP_SCRIPT    - path to a script that is run for a calculation

Mine are set to:

16:12:37 1114> echo $VASP_PP_PATH 
/home-research/jkitchin/src/vasp/
16:12:41 1115> echo $VASP_SCRIPT 
/home-research/jkitchin/kitchin-python/jasp/bin/runjasp.py
#+END_EXAMPLE 

You may also want to add jasp/bin to your PATH. That directory contains an example runjasp.py and a jaspsum script