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@timcallow timcallow released this 28 Nov 14:01
· 215 commits to develop since this release
v1.2.0
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timcallow Tim Callow
GPG key ID: AFBA25B786460A06
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Changelog:

Bugfixes

  • Automatic publishing to PyPI with new release (#119)
  • CalcPressure function does not permanently alter the density and radius properties of the Atom (#126)
  • Remove np.matrix references (will be deprecated) (#137)
  • Replace incorrect if force_bound call (#151)

Improvements

  • Test suite created (#135) and added to CI (#159)
  • Chemical potential limits adjust dynamically (#157)
  • Temporary joblib folders have clearer names (#138)
  • Mean ionization state now property of StaticKS.Density object (#129)
  • Warning boxes added to Sphinx docs (#127)

New features

  • Band-structure model implemented (#123)
  • postprocess.localization module created, with functionality to calculate the electron localization function (#130)
  • postprocess.conductivity module created, with functionality to compute the Kubo-Greenwood conductivity (#139)
  • GGA xc-functionals now supported (#142)
  • Counting approach for mean ionization state (#149)
  • postprocess.pressure module created, with various methods to calculate pressure (#150)
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