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Published May 9, 2024 | Version v0.6.19
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DFTK: The Density-functional toolkit

  • 1. École Polytechnique Fédérale de Lausanne
  • 2. IMO, Université Paris-Saclay
  • 3. CERMICS, École des Ponts

Description

DFTK v0.6.19

Diff since v0.6.18

Merged pull requests:

  • Crude import of some material from DFTK school (#941) (@mfherbst)
  • Nonlocal term for dynamical matrix (#944) (@epolack)
  • Option to specify timeout for SCFs (#948) (@mfherbst)
  • bump compat for Spglib to 0.9.4 (#949) (@github-actions[bot])
  • Update GTH pseudopotential database (#950) (@mkrack)
  • Phonons docs (#953) (@antoine-levitt)
  • Bump codecov/codecov-action from 3 to 4 (#955) (@dependabot[bot])
  • Fix mpi test (#956) (@epolack)
  • Atoms calculators: empty state by default. (#958) (@CedricTravelletti)
  • Fix normalization of wavefunctions (#960) (@antoine-levitt)
  • Docfix: Comment on spin index on density ρ (#962) (@niklasschmitz)
  • Sort eigenvalues after LOBPCG (#964) (@antoine-levitt)
  • Minor Correction to Docs: Update collinear_magnetism.jl (#965) (@JaydevSR)
  • fixing typos (#969) (@epolack)
  • Update PspUpf.jl : the range of l for r2_pswfcs (#970) (@tyjerome)
  • Bump julia-actions/cache from 1 to 2 (#971) (@dependabot[bot])

Closed issues:

  • Change of dimension in last kpoint when using non-converging scf (#963)

Notes

Cite this paper whenever you use DFTK.

Files

JuliaMolSim/DFTK.jl-v0.6.19.zip

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