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Published February 4, 2020 | Version v0.0.4
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JuliaMolSim/DFTK.jl v0.0.4

Authors/Creators

  • 1. CERMICS, École des Ponts ParisTech

Description

  • Direct minimization (#82)
  • Refactor occupation and smearing (#95)
  • FFT threading and thread-related performance improvements (#96)
  • Parser for pymatgen Structure and Lattice objects to their DFTK equivalents (#100)
  • DFTK logos (#103)
  • Refactor system setup: Now we have atoms and elements (#104)
  • Implementation of forces (#106)
  • Refactor tests and run examples in CI (#116, #119)

Files

JuliaMolSim/DFTK.jl-v0.0.4.zip

Files (308.2 kB)

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Additional details

Related works

Is supplement to
https://github.com/JuliaMolSim/DFTK.jl/tree/v0.0.4 (URL)