v2.5.0

• New features
  • Add meta-GGA functionals!
    • Use all meta-GGAs that don't need a Laplacian from Libxc using pylibxc or PySCF
  • Improved minimizer
    • Add new auto minimizer that functions like pccg but can fallback to sd steps
    • Add Dai-Yuan conjugate-gradient form
    • Fancier-looking output from the minimizer
    • Option to converge the gradient norm
    • Print <S^2> after an unrestricted calculation
    • Add eigenenergies to the debug output
  • Improved file viewer
    • Support PDB files
    • Allow usage outside of notebooks
• Updated docs
  • Update the introduction page in the documentation
  • Upload the HTML coverage report
• Coding style
  • Simplify H function
  • Simplify minimizer module
  • Reduce McCabe code complexity
  • Switch linter from flake8 to Ruff
  • Comply with different linting rules, e.g., use triple-quotes in docstrings
  • More tests and more coverage
• Miscellaneous
  • Performance fix by using precomputed values correctly
  • Improve GGA performance
  • Do an unpaired calculation automatically if the system is unpaired
  • Option to use a symmetric initial guess, i.e., the same guess for both spin channels
  • Add trajectory keyword to XYZ and PDB writer to append geometries
  • Read the field data from CUBE files
  • New functions for the
    • Electron localization function (ELF)
    • Positive-definite kinetic energy density
    • Reduced density gradient
    • Expectation value of S^2 and the multiplicity calculated from it
  • Option to set a path to directories containing GTH pseudopotential files
  • The SCF class now contains the xc_type and is_converged variables
  • Support functional parsing using pylibxc
  • Allow using custom densities when using the atoms viewer
  • Remove Gaussian initial guess
  • Remove exc_only keyword from functionals since it was basically unused
  • Fix GTH files not being installed when using the PyPI version
  • Fix mapping of field entries with the respective real-space coordinate
  • Fix GGA SIC evaluation