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:
To access module help after installation and get reminded for which stacks and partitions the module is installed, usemodule spider GPAW/<version>
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EasyConfig:
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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
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EasyConfig GPAW-24.1.0-cpeGNU-23.09.eb, will build GPAW/24.1.0-cpeGNU-23.09
Technical documentation
EasyBuild
24.1.0 for GPU and for CPU
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The build procedure for the GPU version is based on the (outdated) instructions on the GPAW Wiki.
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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)
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It installs ASE as a Python module without an independent easyconfig for it
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It also downloads gpaw-setups which comes as a separate easyconfig in the easybuilders repo