freebsd-ports/science/py-gpaw/pkg-descr

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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 plane-waves, atom-centered basis-functions
or real-space uniform grids combined with multigrid methods.
WWW: https://wiki.fysik.dtu.dk/gpaw/