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

v2.2.1 - Feb 22, 2023

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

v2.2.0 - Feb 21, 2023

• 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