Published September 19, 2022
| Version v2.1.0
Software
Open
eminus
Authors/Creators
- 1. Friedrich-Schiller-Universität Jena: Jena, Thüringen, DE
- 2. Stanford University: Stanford, CA, US
- 3. Technische Universität Bergakademie Freiberg: Freiberg, Sachsen, DE
Description
- 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)
Files
wangenau/eminus-v2.1.0.zip
Files
(803.3 kB)
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md5:e6f28adb5276b12e9b36e37645a91d30
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Additional details
Related works
- Is identical to
- https://gitlab.com/wangenau/eminus (URL)