SIRIUS 7.8.0-foss-2024a

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.

Accessing SIRIUS 7.8.0-foss-2024a

To load the module for SIRIUS 7.8.0-foss-2024a please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2024a
module load SIRIUS/7.8.0-foss-2024a

BEAR Apps Version

2024a

Architectures

EL8-emeraldrapids — EL8-icelake — EL8-sapphirerapids

The listed architectures consist of two parts: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.

More Information

For more information visit the SIRIUS website.

Dependencies

This version of SIRIUS has a direct dependency on: COSTA/2.2.4-foss-2024a fmt/11.2.0-GCCcore-13.3.0 foss/2024a GSL/2.8-GCC-13.3.0 HDF5/1.14.5-gompi-2024a libxc/7.0.0-GCC-13.3.0 pugixml/1.15-GCCcore-13.3.0 SpFFT/1.1.1-foss-2024a spglib/2.6.0-GCCcore-13.3.0 spla/1.6.1-foss-2024a Umpire/2025.03.1-foss-2024a

Required By

This version of SIRIUS is a direct dependent of: CP2K/2026.1-foss-2024a

Last modified on 21st June 2026