dongbaoluo / pyrho

A real-space DFT code

Pyrho is a real-space DFT code written in Python. It is not built to be super-fast or scalable- instead, it is built to be super-readable.

In the last few decades, thousands of Ph.D.'s have been given to hard-working theoreticians who solved complex scientific problems using density functional theory (DFT) codes that they don't really understand. Pyrho exists to make the "under-the hood" foundation for most DFT codes accessible to those of us who aren't brave enough to dive into the source code of research grade DFT software packages.

There's a tutorial notebook (tutorial.ipynb) to guide you through the process of building Pyrho from scratch (starting with the 1D Schroedinger equation). This notebook is based on interactive lectures given by Prof. Joerg Neugebauer.

To be as nimble and powerful as possible, Pyrho makes heavy use of numerical recipes and routines in the numpy and scipy libraries. These are really the only requirements.

Happy calculating!

Installing Pyrho

git

git clone https://github.com/ashtonmv/pyrho.git
pip install -r pyrho/requirements.txt

testing with mybinder

Run the tutorial notebook on a remote docker instance here