GPAW
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.
https://wiki.fysik.dtu.dk/gpaw/
Available modules
The overview below shows which GPAW installations are available per target architecture in the HPCC module system, ordered based on software version (new to old).
To start using GPAW, load one of these modules using a module load command like:
module load GPAW/24.6.0-foss-2023a-ASE-3.23.0
(This data was automatically generated on Thu, 03 Jul 2025 at 12:32:57 EDT)
| gateway | generic | zen2 | zen3 | zen4 | haswell | skylake_avx512 | |
|---|---|---|---|---|---|---|---|
| Gateway nodes | everywhere (except Grace nodes) | amd20 | amd22 | amd24 | intel16 | intel18,amd20-v100,amd21,intel21 | |
| GPAW/24.6.0-foss-2023a-ASE-3.23.0 | - | x | - | - | - | - | - |