[package list]

SIRIUS

License information

Sirius is licensed under a BSD 2-Clause License, a copy of which can be found in the LICENSE file in the GitHub repository.

User-installable modules (and EasyConfigs)

Install with the EasyBuild-user module:

eb <easyconfig> -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider SIRIUS/<version>.

EasyConfig:

• EasyConfig SIRIUS-7.2.7-cpeGNU-21.08.eb, will build SIRIUS/7.2.7-cpeGNU-21.08

Technical documentation

• SIRIUS repository

General information

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 written in C++14 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.

EasyBuild

• SIRIUS in the CSCS repository

Version 1.0.5 for CPE 21.08

• The EasyConfig is derived from the CSCS one