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JuliaMolSim/DFTK.jl: v0.2.7

Michael F. Herbst; Antoine Levitt; gkemlin; ssirajdine; Deeptendu Santra; Eric Berquist; Gaurav Wasnik; Louis Ponet; Niklas Schmitz; tzsuzsi

DFTK v0.2.7

Diff since v0.2.6

Closed issues:

  • Integrate with Xtals.jl (#389)
  • dVol as a field (#414)
  • Pymatgen namespaces change v2022.0.0 (#418)

Merged pull requests:

  • Do a Rayleigh-Ritz at the end of direct minimization (#411) (@antoine-levitt)
  • Fix GGA non-spin-polarised XC kernel (#412) (@mfherbst)
  • Replace ForwardDiff by manual forces (#415) (@niklasschmitz)
  • CompatHelper: bump compat for "Polynomials" to "2.0" (#416) (@github-actions[bot])
  • Suppress conditional package load warnings (#419) (@mfherbst)

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Publication date:
March 13, 2021
DOI:
10.5281/zenodo.4603295

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Version v0.2.7 10.5281/zenodo.4603295 Mar 13, 2021
Version v0.2.6 10.5281/zenodo.4486744 Feb 1, 2021
Version v0.2.5 10.5281/zenodo.4445339 Jan 16, 2021
Version v0.2.4 10.5281/zenodo.4399152 Dec 29, 2020
Version v0.2.3 10.5281/zenodo.4317815 Dec 11, 2020
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