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, take a look inside the documentation.

Installation

The package and all necessary dependencies can be installed using pip

pip install eminus

License

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

Changelog

v2.1.2 - Dec 15, 2022

• New features
  • Added a Dockerfile and -container
  • Rewrite the grid view function as an atoms viewer
  • Use plotly over VisPy
  • Option to plot densities from SCF objects
• Updated docs
  • Add Docker instructions under Installation section
  • Update examples to use the new atoms viewer
• Miscellaneous
  • Unified read, write, and view functions
  • Add an optional density threshold for functionals
  • Add covalent radii and CPK colors to data
  • Add changelog to the PyPI description
  • Fix flake8 configuration file
  • Fix LibXC functional warnings

v2.1.1 - Oct 24, 2022

• New features
  • Use the PySCF LibXC interface if pylibxc is not installed
  • Rework the addons/extras functionality inclusion
  • Dependencies can now be installed individually
  • Rework the Atoms object initialization
• Miscellaneous
  • Test different platforms and more Python versions in CI
  • Add kernel aliases to Atoms and SCF methods
  • Allow mixing LibXC and internal functionals
  • Add platform version in the info function
  • Improved logging in some places
  • Improve file writer formatting
  • Rename addons to extras
  • Rename filehandler to io
  • Update PyPI identifiers (e.g. to display Python 3.11 support)

v2.1.0 - Sep 19, 2022

• New features
  • Support for spin-polarized calculations!
  • Rewritten GTH parser to use the CP2K file format
  • This adds support for the elements Ac to Lr
  • Built-in Chachiyo correlation functional
  • New pseudo-random starting guess for comparisons with SimpleDFT
• Updated docs
  • Improved displaying of examples in the documentation
  • Convert notebooks to HTML pages
  • New overview image
  • Minify pages
• Miscellaneous
  • Minimal versions for dependencies
  • GUI option for viewer and better examples
  • Rename Ns to Nstate to avoid confusion with Nspin
  • Adapt to newer NumPy RNG generators (use SFC64)
  • Update default numerical parameters
  • Option to set charge directly in atom when calculating single atoms
  • Adapt print precision from convergence tolerance
  • CI tests for the minimal Python version
  • Some code style improvements (e.g. using pathlib over os.path)
  • Misc performance improvements (e.g. in Ylm_real and get_Eewald)
  • Fix some bugs (e.g. the LibXC interface for spin-polarized systems)

v2.0.0 - May 20, 2022

• Performance improved by 10-30%
• New features
  • SCF class
  • Domains
  • LibXC interface
  • Examples
  • CG minimizer
  • Simplify and optimize operators
• Updated docs
  • New theme with dark mode
  • Add examples, changelog, and license pages
  • Add dev information
  • Enable compression
• Coding style
  • Improve comments and references
  • A lot of refactoring and renaming
  • Google style docstrings
  • Use loggers
  • Unify coding style
  • Remove legacy code
• Miscellaneous
  • Improved setup.py
  • More tests
  • Improve readability
  • Fix various bugs

v1.0.1 - Nov 23, 2021

• Add branding
• Fix GTH files not included in PyPI build

v1.0.0 - Nov 17, 2021

• Initial release