sirius (conda): 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.
Keywords: cuda|density-functional-theory|electronic-structure-calculations|full-potential|gpu|lapw|mpi|planewave|pseudopotential|rocm