UT theoretical chemistry code forum

First off, I'd like to say that I greatly appreciate your generosity in sharing these codes and scripts for VASP. They've sped up my own research on transition state searches and I've convinced everyone else in my group that uses VASP to check them out as well. Love it! Now for the questions:

1. What is the intended purpose of Gman? Is it designed to replace the current Perl script library for transition states, etc., and/or to extend/build on it? What advantages does it offer over the other excellent tools which you have developed?

2. I'm not sure if this forum is the place to ask for help with installation. I followed the instructions on your website for installation on OS X and I notice that newer versions of numpy and scipy are now available for download, which claim to be compatible with python 2.5 only. I was unable to find the older versions for python 2.4. After installation I received an error message on compile that seemed to fit your note on the opt.append line which is now on line 158 of gnu.py. After making the recommended change the potentials compiled. Unfortunately, when I try to run the examples I get: "ImportError: No module named Image" in python. Not sure if this is due to running python 2.5 along with the latest versions of numpy and scipy, as opposed to the (slightly) older versions, but any help you might be able to offer would be greatly appreciated.

The idea behind Gman is to give us a place to test new code and new ideas on empirical potentials without the overhead of the DFT. Some of the advantages of Gman and the use of python gives us is the ability to run programs interactively and more options as far as visualization is concerned.

Gman is meant to be more a developmental tool that is frequently changing. Where as the VASP and BADER tools we have are more stable and only gets changed to add working features.

As far as the installation goes and the importing error, we have recently added some visualizer stuff. So you also need to install PIL and PyOpenGL and then hopefully everything should work.

Dan