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Published January 30, 2023 | Version v0.6.3
Software Open

DFTK: The Density-functional toolkit

Authors/Creators

  • 1. RWTH Aachen University
  • 2. Inria Paris
  • 3. CERMICS, Ecole des Ponts

Description

DFTK v0.6.3

Diff since v0.6.1

Closed issues:

  • Latency (#402)
  • LDOS mixing for non-monotonic smearings (#787)

Merged pull requests:

  • Implement more flexible Fermi level algorithm interface (#792) (@mfherbst)
  • Add simplistic time per SCF step printing (#806) (@mfherbst)
  • Add precompilation (#809) (@antoine-levitt)
  • Vastly improve GPU support (#813) (@mfherbst)

Notes

Cite this paper whenever you use DFTK.

Files

JuliaMolSim/DFTK.jl-v0.6.3.zip

Files (857.2 kB)

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Additional details

Related works

Is supplement to
https://github.com/JuliaMolSim/DFTK.jl/tree/v0.6.3 (URL)