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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:

Technical documentation

EasyBuild

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.

25.1.0 for CPU in 24.03

  • Adding libvdwxc as a dependency

  • Otherwise a rather straightforward adaptation of 24.6.0, but it needed a partly different set of patches to install.

25.7.0 for CPU in 25.03

  • A fairly straightforward adaptation of the EasyConfig for 25.1.0 in 24.03, and we can do with fewer patches.

25.7.0 for GPU in 25.03

  • Based on 24.06.0 for 24.03.

  • Adding the gpaw-data dependency.

  • And again a different set of patches needed...