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

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.

CVSweb

The source can be viewed and downloaded using CVSweb for most of the codes. Invidual files may be viewed by clicking on their revision number and whole projects or entire subdirectories may be downloaded by clicking on the "Download this directory in tarball or zip archive" link at the bottom of the page.

A current snapshot of the development tree for the following codes is made available. This code represents an exact copy of the development version as if the cvs export command had been run. It might have errors, bug fixes, or fail to compile.

• vtstcode.tar.gz
• vtstscripts.tar.gz
• bader.tar.gz
• eon2.tar.gz
• tsse.tar.gz

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