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. SIRIUS is used in production at CSCS to enable QE on GPUs. The library is open-source (BSD 2-clause licence) and is freely available. SIRIUS is written in C++11 with MPI, OpenMP and CUDA/ROCm programming models. SIRIUS is organised as a collection of classes that abstract away the different building blocks of DFT self-consistency cycle.

CoE: MaX