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Published September 30, 2022 | Version v0.5.9
Software Open

JuliaMolSim/DFTK.jl: v0.5.9

Authors/Creators

  • 1. ACoM, RWTH Aachen University
  • 2. Inria Paris
  • 3. École des Ponts & Inria
  • 4. Substack
  • 5. Seoul National University
  • 6. @JuliaComputing
  • 7. Q-Chem
  • 8. Arizona State University

Description

DFTK v0.5.9

Diff since v0.5.8

Closed issues:

  • Dynamically adjust number of targeted bands in SCF (#562)
  • Get rid of n_ep_extra (#652)
  • Failling CI (#730)

Merged pull requests:

  • Automatically adapt number of bands during SCF (#695) (@mfherbst)
  • Make LOBPCG GPU-compatible (#711) (@GVigne)
  • Fix computation of Fermi level at zero temperature (#728) (@gkemlin)
  • Misc fixes for the examples (#731) (@epolack)
  • Restrict upper version bound to Brillouin.jl (#734) (@mfherbst)
  • Small bugfixes and changes (#736) (@mfherbst)
  • Make CUDA an optional dependency (#738) (@mfherbst)
  • Test for consistency of psp correction (#739) (@mfherbst)
  • Save some matrix-vector products in Sternheimer solver (#740) (@gkemlin)

Files

JuliaMolSim/DFTK.jl-v0.5.9.zip

Files (799.3 kB)

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Additional details

Related works

Is supplement to
https://github.com/JuliaMolSim/DFTK.jl/tree/v0.5.9 (URL)