v3.0.0

• New features
  • eminus preprint release!
  • Full type hint support!
  • Rewritten minimizer
    • Massive speedup for more k-points
    • Fixed some convergence issues
  • Add non-iterative SCDM localization
    • Use them as the initial guess for Wannier localization
    • Use Wannier orbital COMs for FLO generations if no FODs are given
  • Add magnetization functions
  • Add POSCAR read and write functions
  • Add a simple HDF5 file extra
  • Allow setting of external functional parameters (internal and in pylibxc)
• Coding style
  • Reformat the codebase using Ruff
  • Activate more linting rules
  • Add SPDX license identifiers
  • Modernize CI pipelines
  • Add CI release pipelines
  • Move tox.ini and setup.py contents to pyproject.toml
  • Merge all handle_k decorators into one
• Miscellaneous
  • Fix hexagonal grid generation
  • Fix gradient convergence check, get_ip, and Efermi in extras/viewer
  • Allow plotting densities in viewer functions for all unit cell types
  • Add an option to plot both spin channels in band structure plots
  • Add DOS calculation and plot functions
  • Add an isovalue keyword to the density viewer
  • Reduce the default surfaces from 20 to 10 in the density viewer to improve performance
  • Add pass-through keyword arguments in the Cell creation
  • Add view and write class methods to Atoms, SCF, and KPoints objects
  • Set default values for uninitialized SCF attributes to None
  • Mark the log attribute as private in Atoms and SCF classes
  • Sync GTH files (this changes values for Na-q9)
  • Small tests improvements
  • Update Docker image to Python 3.12
  • Indicate Python 3.13 support
  • Use Python 3.13 as the CI base image
  • Add an eminus Discord server
  • Add citation information
• Breaking
  • Cleanup main namespace by only including unified read and write functions
  • The rewritten minimizer will change the convergence behavior of some systems!