JuliaMolSim/DFTK.jl

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Density-functional toolkit Documentation Build Status License The density-functional toolkit, DFTK for short, is a collection of Julia routines for experimentation with plane-wave density-functional theory (DFT). The unique feature of this code is its emphasis on simplicity and flexibility with the goal of facilitating algorithmic and numerical developments as well as interdisciplinary collaboration in solid-state research. Having started in 2019 we already support a sizeable set of features. Within...