Object Oriented Coding – Levi Lentz's Blog

Further Extending the QE Module

MITLevi LentzJanuary 19, 20160

Hello All, Welcome to another post in my publishing my work in my perpetual pursuit of get better at coding in the object oriented (OO) coding paradigm and its application(s) to computational material science. Recently I have been working on iOS app development, and it is amazing how important it is to understand OO coding…

SCF files the Python Way

MITLevi LentzNovember 8, 201510

Hello All, Week two of my personal post-a-week challenge. I have been practicing automating my workflow and I have another quick script. Using my QE module that I talked about last week, I made a quick script that will develop the SCF, NSCF, DOS, and PDOS files. These are the files needed for a density…