Code

The following codes are maintained at UT

• vtstcode: modules for calculating rates withing the VASP DFT code
• vtstscripts: shell and perl scripts for analysing results of VASP calculations
• akmc: script for adaptive kinetic Monte Carlo using VASP
• bader: Bader analysis of charge density files
• fida: framework for distributed applications
• eon: distributed computing code for simulating molecular dynamics over long times
• tsse: python framework for transition state calculations

Downloading the codes

The codes can be obtained anonymously, through the read-only pserver. To checkout a module, use where module is one of fida, eon, vtstcode, vtstscripts, bader, or tsse.

You can also assign the environmental CVSROOT environmental variable. For example, if you are using csh or tcsh, you can add the following line to you .cshrc file

so that subsequent cvs commands are shorter. To checkout a module, use

Developers

Developers with an account on theory can access and modify the codes. The most convenient way to do this is to set the following environmental variables: where username is your username on theory.cm.utexas.edu.

Using either anonymous access or through ssh, any of the above modules can be checked out of the cvs archive with the command:

module is one of fida, eon, vtstcode, vtstscripts, bader, or tsse.

At any point you can update with the latest changes by typing

Questions and discussion of the code and issues with using the software can be found on our developer's forum. There is also a wiki with more current information and instructions about using these codes.