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Published October 22, 2022 | Version v0.5.12
Software Open

DFTK: The Density-functional toolkit

Authors/Creators

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

Description

DFTK v0.5.12

Diff since v0.5.11

Closed issues:

  • Test on forces derivatives is failing unexpectedly (#742)
  • Broken link (#763)

Merged pull requests:

  • Cell to supercell routines (#627) (@LaurentVidal95)
  • Shifting functions for k-points (#714) (@epolack)
  • Support for NC pseudos in UPF format (#741) (@azadoks)
  • Custom CG (#750) (@gkemlin)
  • Optimize symmetry checking (#751) (@antoine-levitt)
  • Added reference for the energy cutoff smearing (#754) (@LaurentVidal95)
  • update forces publication (#755) (@gkemlin)
  • CG callback (#757) (@gkemlin)
  • Integrate pseudopotential documentation (#764) (@mfherbst)

Notes

Cite this paper whenever you use DFTK.

Files

JuliaMolSim/DFTK.jl-v0.5.12.zip

Files (845.7 kB)

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Additional details

Related works

Is supplement to
https://github.com/JuliaMolSim/DFTK.jl/tree/v0.5.12 (URL)