[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.eb, will build GPAW/24.1.0-cpeGNU-23.09-rocm

• EasyConfig GPAW-24.6.0-cpeGNU-24.03-rocm.eb, will build GPAW/24.6.0-cpeGNU-24.03-rocm

• EasyConfig GPAW-24.6.0-cpeGNU-24.03.eb, will build GPAW/24.6.0-cpeGNU-24.03

Technical documentation

• GPAW documentation

• GPAW on GitLab

EasyBuild

• GPAW support in the EasyBuilders repository

• (Outdated) GPAW support in the CSCS repository

• GPAW support in Spack

24.6.0 for CPU

• The build procedure is based on the GPAW documentation.

• ASE is installed within the GPAW module (without an independent easyconfig for it).

• The gpaw-setups are downloaded within GPAW module (comes as a separate easyconfig in the easybuilders repo).

24.6.0 for GPU

• Note! This GPU version does not pass all the tests. Consider testing developer installation described in the GPAW documentation.

• The GPU version is under continuous development and has some limitations.

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

• GPU device selection is patched compared to the upstream code version.