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v2.4.0

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@wangenau wangenau released this 23 May 10:20
· 798 commits to main since this release
  • New features
    • Add GGA functionals!
      • Add internal PBE, PBEsol, and Chachiyo functionals
      • Option to use all GGAs from Libxc using pylibxc or PySCF
  • Miscellaneous
    • Add Thomas-Fermi and von Weizsäcker kinetic energy density functions
    • Rewrite functionals for better readability
    • Fix Torch operators in some edge cases
    • Merge configuration files in tox.ini
    • Update minimum versions of dependencies