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

v2.2.0

• 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