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:
1 | |
(This data was automatically generated on Thu, 15 May 2025 at 12:00:14 EDT)
| neoverse_v1 | generic | zen2 | zen3 | zen4 | haswell | skylake_avx512 | |
|---|---|---|---|---|---|---|---|
| Grace 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 | - | - | - | - | - |