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Published November 10, 2021 | Version v0.4.1
Software Open

JuliaMolSim/DFTK.jl: v0.4.1

Authors/Creators

  • 1. @ACoM-Computational-Mathematics, RWTH Aachen University
  • 2. Inria Paris
  • 3. Seoul National University
  • 4. @JuliaComputing
  • 5. Q-Chem
  • 6. Arizona State University

Description

DFTK v0.4.1

Diff since v0.4.0

Closed issues:

  • Convergence issues with HybridMixing and shifed k-Point meshes (#283)
  • Kinetic Terms (#538)
  • Wrong spglib spacegroup (#539)

Merged pull requests:

  • Avoid two-step division and rounding (#537) (@antoine-levitt)
  • Fix spglib wrapper bug (wrong transpose) (#540) (@jaemolihm)

Files

JuliaMolSim/DFTK.jl-v0.4.1.zip

Files (604.2 kB)

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Additional details

Related works

Is supplement to
https://github.com/JuliaMolSim/DFTK.jl/tree/v0.4.1 (URL)