• License: BSD-2-Clause
• Home: https://github.com/electronic-structure/SIRIUS
• Development: https://github.com/electronic-structure/SIRIUS
• Documentation: https://electronic-structure.github.io/SIRIUS-doc/
• 51675 total downloads
• Last upload: 11 months and 22 days ago

Description

SIRIUS is a domain specific library for electronic structure calculations. It implements pseudopotential plane wave (PP-PW) and full potential linearized augmented plane wave (FP-LAPW) methods and is designed for GPU acceleration of popular community codes such as Exciting, Elk and Quantum ESPRESSO.