A plane wave density functional theory code.
Project description
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
v2.4.0 - May 23, 2023
- New features
- Add GGA functionals!
- Add internal PBE, PBEsol, and Chachiyo functionals
- Option to use all GGAs from Libxc using pylibxc or PySCF
- Add GGA functionals!
- 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
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