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python enhancements of ase.calculators.vasp
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jasp

Note: jasp is now considered deprecated. It still works, but we do not use it anymore. Instead, we are using a new, rewritten vasp.py calculator at http://github.com/jkitchin/vasp

About 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 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:

VASP_PP_PATH   - path to the directory containing your POTCAR files

Mine are set to:

16:12:37 1114> echo $VASP_PP_PATH
/home-research/jkitchin/src/vasp/

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

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