Code

The following codes are maintained at UT:

vtsttools: scripts and modules for calculating transition states with the VASP DFT code
bader: Bader analysis of charge density files
eon: code for simulating molecular dynamics over long times
tsase: an extension to ASE for transition state calculations
pyamff: a set of tools for fitting and using atomistic machine learning potentials
kdb: kinetic database

All of these codes are free software: you can redistribute them and/or modify them under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. A copy of the GNU General Public License is available at http://www.gnu.org/licenses/.

The latest version of these codes can be downloaded anonymously using the command:

svn co https://theory.cm.utexas.edu/svn/repo

where repo is one of the code projects.

For the latest version of PyAMFF code, use the command:

git clone https://gitlab.com/pyamff/pyamff.git

Questions and discussion of the code and issues with using the software can be found on our developer's forum.

Developers

Developers with an account on theory can access and modify the codes.

Using svn and ssh the following repositories can be checked out of svn: bader, eon, vtstcode, vtstscripts, and tsase.

svn checkout svn+ssh://username@theory.cm.utexas.edu/svn/repo

where username is your username on theory.cm.utexas.edu and repo is one of the previously listed repositories.

At any point you can update to the latest version of the code by running the following command in the directory where you initially checked out the code:

svn update

If you have made changes to the code you can see what files you have changed by running the command:

svn status

or if you would like to see a diff between the version you checked out versus what you have modified locally you can run:

svn diff

and to commit the changes you have made:

svn commit -m "a brief message about your changes"