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!

v2.7.1

• New features
  • Stabilized Fermi smearing!
• Updated docs
  • Restyle many documentation pages
  • Add a citation page
  • Add an overview page with a workflow example
  • Add a smearing example
• Miscellaneous
  • Small performance improvements
  • Temperature unit conversion functions
  • Tests for the smearing implementation
  • Update Ruff rules
  • Misc coding style updates

v2.7.0

• New features
  • Add k-points!
    • Add k-point dependent calculations
    • Add a k-points object
    • Add a band structure, k-point, and Brillouin zone viewer
    • Add minimization functions for fixed Hamiltonians
  • Add a symmetry extra to symmetrize k-points
• Updated docs
  • Add k-point examples
  • Increase coverage precision
• Coding style
  • Activate several Ruff rules
  • Lint check notebooks
  • Rewrite operator handling
  • Add a lot of new tests
• Miscellaneous
  • Add a contour line viewer
  • Plot lattice vectors in the view_atoms function
  • Add a NixOS CI test
  • Add a Nix lock file
  • Use Python 3.12 as the CI base image
  • Move Matplotlib to dev extras
  • Unpin the notebook version
  • Small performance improvements, e.g, in Atoms object creation
• Experimental
  • Smearing functionalities
  • Density of states function

v2.6.1

• New features
  • Add a Cell generation function
  • Add k-point generation functionalities
  • Add support to handle trajectory files
• Updated docs
  • Add a FOD optimization and a reduced density gradient example
  • Add references to data
• Miscellaneous
  • Breaking:
    • Rename X to pos in Atoms
    • Merge R into a in Atoms
  • Indicate Python 3.12 support
  • Support viewing multiple files
  • Support non-cubic cells in Atoms, io, and viewer functions
  • Support viewing multiple files
  • Fix Nix flake

v2.6.0

• New features
  • Complete rewrite of the Atoms and SCF classes
    • Easily allow systems with different charge or multiplicity
    • Document all public properties
    • Use properties when parsing input arguments
    • Allow direct setting of attributes
    • Better input handling
    • Use an Occupations object to store electronic states information in Atoms
    • Use a GTH object to store GTH data in SCF
    • Add some properties to the objects, e.g., the volume element dV in Atoms
    • Indicate non-input arguments and non-results as private or read-only
    • Breaking:
      • Use unrestricted instead of Nspin
      • Use spin and charge instead of Nstate and f
      • Remove f and s as keyword arguments, can be set after initialization
      • Remove cgform as a keyword argument, use the run function to pass it to minimizers
      • Rename min keyword to opt
      • Merge symmetric with guess
  • Add DFT-D3 dispersion correction as an extra
• Updated docs
  • Add a theory introduction page
  • Add documentation to module data/constants
  • Add a list of all packages and their respective licenses
  • Re-add documentation of operators to Atoms
  • Add a custom functional example
  • Improve the geometry optimization example
  • Add PNGs to the downloads section
  • Sort attributes groupwise
  • Fix a lot of typos
• Coding style
  • Type check with mypy
  • Fix a lot of type warnings from mypy
  • Add type hints to scripts in docs and setup.py
  • Rename some arguments to not shadow builtins
• Miscellaneous
  • Create the eminus-benchmarks repository
    • Move the SimpleDFT example to said repository
  • Small performance improvements, mostly for meta-GGAs
  • Add an error message when attempting to use operators of an unbuilt Atoms object
  • Add Matplotlib to the viewer setup to generate images in the examples
  • More tests, e.g, for different spin and charge states
  • Add a small demo function

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

v2.4.0

• 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

v2.3.0

• New features
  • Add Torch powered FFT operators as an extra
    • Up to 20% faster calculations
  • Add a consolidated configuration class
    • Easier configuration and more performance infos
  • Add a complete test suite
    • Add CI/CD coverage reports
  • Nix developer shell support
• Miscellaneous
  • Rewritten FODs guess function
  • Simplify the FOD interface in io and viewer
  • Fix a plethora of small bugs
  • Update Docker image to Python 3.11

v2.2.2

• New features
  • Improve performance, i.e, in operators, dotprod, and density calculations
  • Large and/or spin-polarized systems are much faster!
• Coding style
  • Make Energies a dataclass
• Miscellaneous
  • Drop Python 3.6 support
  • Raise minimum version SciPy from 1.4 to 1.6
  • Add repository statistics to the PyPI sidebar

v2.2.1

• Hotfix for the broken PyPI installation
• Use MANIFEST.in over package_data
• Skip tests if pylibxc is not installed