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Published October 11, 2022 | Version v0.5.10
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JuliaMolSim/DFTK.jl: v0.5.10

Authors/Creators

  • 1. ACoM, RWTH Aachen University
  • 2. Inria Paris
  • 3. École des Ponts & Inria
  • 4. Seoul National University
  • 5. Substack

Description

DFTK v0.5.10

Diff since v0.5.9

Closed issues:

  • Use real FFTs (#36)
  • Derivative in Fourier space of real function not real (#694)
  • Reduce computation time for energy calculation (#703)

Merged pull requests:

  • Band structure for non-standard lattice, cleanup (#555) (@jaemolihm)
  • Bump compat for MPI to 0.20 (#743) (@github-actions[bot])
  • Fix forces with symmetries (#744) (@antoine-levitt)
  • Update citations (#745) (@mfherbst)

Files

JuliaMolSim/DFTK.jl-v0.5.10.zip

Files (799.4 kB)

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Additional details

Related works

Is supplement to
https://github.com/JuliaMolSim/DFTK.jl/tree/v0.5.10 (URL)