Software

this folder contains help pages and tutorials for software commonly used in the Chemical Engineering Department or in the Kitchin Research Group. You may also want to visit our Subversion site: http://svn-kitchin.cheme.cmu.edu for access to codes the Kitchin Group uses

Mathcad: tutorials, videos, etc... all dedicated to mathcad
Matlab
Python: collections of our cookbook recipes, resources, etc...
Bibliographic software: Pages on using Endnote Web and Zotero for creating bibliographies in Word.
Jacapo: Documentation on using Jacapo for running DFT calculations. The documentation includes tutorials on running molecular, surface and bulk calculations, and in simulating thermochemical, electronic structure and materials properties.
Vanderbilt ultrasoft pseudopotential generator: We have modified the original Vanderbilt USPP generator to include some new XC functionals, new non-linear core correction smoothing functions, and netcdf pseudopotentials!
Dacapo-modified: We have modified the Dacapo source code in many ways over the years. Here is our version.
Collaborative database framework: These links go to our working software repository for the CDF.
Legacy codes: Some very old, no longer supported codes we have written.