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

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 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. For tsse, check out the current stable branch, "ugly". This can be done with the command:

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.