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
v2.3.0 - May 02, 2023
- 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
- Add Torch powered FFT operators as an extra
- 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
Release history Release notifications | RSS feed
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