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GPAW

Description​

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.

loading in GPAW library​

ml use /hpcapps/lib-edda/modules/all/Core
ml use /hpcapps/lib-chem/modules/all 

ml load GPAW