eminus

The eminus package is a plane wave density functional theory (DFT) code. It is built upon the DFT++ pragmas, that aim to let programming languages and theory coincide. The goal is to create a simple code that is easy to read and easy to extend while using minimal dependencies.

Documentation

To learn more about the implementation and usage of eminus, take a look inside the documentation.

Installation

The package and all necessary dependencies can be installed using pip

pip install eminus

More information about the installation process can be found here.

License

This project is licensed under the Apache 2.0 License - see the LICENSE file for details.

Changelog

v2.7.0 - Jan 19, 2024

• 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