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Published July 17, 2020 | Version v0.1.6
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JuliaMolSim/DFTK.jl: v0.1.6

  • 1. CERMICS, École des Ponts ParisTech

Description

DFTK v0.1.6

Diff since v0.1.5

Merged pull requests:

  • Add nonvariatonal methods and total field for energies (#268) (@antoine-levitt)
  • More helpful messages in occupation (#269) (@mfherbst)
  • CompatHelper: bump compat for "Optim" to "0.22" (#270) (@github-actions[bot])
  • Polish SCF printing and automatic diagtol selection (#271) (@mfherbst)
  • Implement HybridMixing (#272) (@mfherbst)
  • Bugfix: apply_kernel without functionals (#273) (@mfherbst)
  • Various small amendments (SCF printing, GGA functionals, mixing) (#275) (@mfherbst)
  • Some more reasonable defaults for number of bands and kgrids (#276) (@mfherbst)
  • Add example about SCF callbacks (#277) (@mfherbst)
  • Adding H2 geometry optimzation example (#278) (@gkemlin)
  • Correct for subtle numerical issue when finding Fermi level (#279) (@mfherbst)

Files

JuliaMolSim/DFTK.jl-v0.1.6.zip

Files (400.2 kB)

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