GPAW 23.9.1-foss-2023a

GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods or atom-centered basis-functions.

Accessing GPAW 23.9.1-foss-2023a

To load the module for GPAW 23.9.1-foss-2023a please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2023a
module load GPAW/23.9.1-foss-2023a

BEAR Apps Version

2023a

Architectures

EL8-cascadelake — EL8-icelake — EL8-sapphirerapids

The listed architectures consist of two part: 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 GPAW website.

Dependencies

This version of GPAW has a direct dependency on: ASE/3.22.1-gfbf-2023a ELPA/2023.05.001-foss-2023a foss/2023a GPAW-setups/24.1.0 libvdwxc/0.4.0-foss-2023a libxc/6.2.2-GCC-12.3.0 Python/3.11.3-GCCcore-12.3.0 Python-bundle-PyPI/2023.06-GCCcore-12.3.0 PyYAML/6.0-GCCcore-12.3.0 SciPy-bundle/2023.07-gfbf-2023a

Last modified on 13th November 2024