[package list]

GPAW

License information

GPAW itself is licensed under the GNU General Public License version 3 which can also be found in the COPYING file in the GPAW GitLab.

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 GPAW/<version>.

EasyConfig:

• EasyConfig GPAW-24.1.0-cpeGNU-23.09-rocm-5.2.3.eb, will build GPAW/24.1.0-cpeGNU-23.09-rocm-5.2.3

• EasyConfig GPAW-24.1.0-cpeGNU-23.09.eb, will build GPAW/24.1.0-cpeGNU-23.09

Technical documentation

• GPAW Wiki

• GPAW on GitLab

EasyBuild

• GPAW support in the EasyBuilders repository

• (Outdated) GPAW support in the CSCS repository

• GPAW support in Spack

24.1.0 for GPU and for CPU

• The build procedure for the GPU version is based on the (outdated) instructions on the GPAW Wiki.

• OpenMP is now turned off while ELPA does not support it with AMD GPUs (linking GPAW w/OMP against ELPA w/o OMP casuses LibSci version mismatch)

• It installs ASE as a Python module without an independent easyconfig for it

• It also downloads gpaw-setups which comes as a separate easyconfig in the easybuilders repo