RESCU+ software is a powerful density functional theory program for materials of large systems, including bulk materials, surfaces, and nanowires. RESCU+ is a complete rewrite of our original RESCU software (Matlab code), with a focus on even greater performance. RESCU+ combines the efficiency of Fortran/C/C++ and an easy-to-use Python interface for defining applications and performing post analysis.
RESCUPy is a Python user interface for RESCU+. It includes modules to describes atomic structures and modules to perform calculations (e.g. total energy, EOS, dielectric constant).
Installation provides instructions on how to build and install RESCU+.
Getting Started walks you through a very simple calculation example for RESCU+.
API Reference provides detailed documentation for RESCUPy classes.
Tutorials contains how-to’s and tutorials for all calculation types and more.
Contact will tell you how to reach us.
Release Notes includes latest features, enhancements and bug fixes