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v2.2.0

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@wangenau wangenau released this 21 Feb 15:23
· 962 commits to main since this release
  • New features
    • Supercell Wannier localization
    • Rewritten xc parser
    • Modularize each functional
    • Greatly improve functional performance
    • Add modified functional variants
    • Modularize io module
    • Rewritten save and load functions to use JSON
    • Add a bunch of tests
    • Add a small ASCII logo in the info function
    • Update logo typography
  • Updated docs
    • Add a nomenclature page of commonly used variables
    • Remove the package name from the module headings
    • Document members of classes
  • Miscellaneous
    • Rename save and load to write_json and read_json
    • Fix PW spin-polarized functional
    • Align Chachiyo functional with Libxc
    • Add a germanium solid example
    • More secure coding practices
    • Removed the usage of eval, exec, and pickle
    • Add a recenter method to the Atoms and SCF class
    • Use pc-1 over pc-0 in the PyCOM extra
    • Add a pyproject.toml