UT theoretical chemistry code forum

There is a growing movement to use python as a scripting language as an interface between codes written in different languages. Python has a built in command line interface and hooks into several graphics and math packages. We would like to wrap potentials written in C, C++, and Fortran so they can ...

A very general functionality which would help customize the scripts is the loading of a .vtstrc file in the users home directory by any scripts which could benefit from customization. Such customizations include the preference of boundary conditions [0-1] or [-0.5-0.5] and the writing of direct or C...

To start things off, I would like a script which finds the highest point along an NEB run, from the exts.dat file, and generates starting structures for a dimer or Lanczos run. This way, a structure which is close to a saddle can be found quickly, and reconverged with more accurate parameters.

The hardest part of getting a nice set of scripts is determining which are the most important to provide general functionality without undo clutter. This thread is a place to figure out what should be implemented or changed.

Ver 0.09c: Fixed a bug in the dipole calculation of cube files. The grid in the cube files are shifted by 1/2 a grid unit as compared to the vasp CHGCAR files.