Published October 25, 2022
| Version v2.1.1
Software
Open
wangenau/eminus: v2.1.1
Authors/Creators
- 1. Friedrich-Schiller-Universität Jena: Jena, Thüringen, DE
- 2. Taiwan Semiconductor Manufacturing
- 3. Technische Universität Bergakademie Freiberg: Freiberg, Sachsen, DE
Description
- 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)
Files
wangenau/eminus-v2.1.1.zip
Files
(892.1 kB)
| Name | Size | Download all |
|---|---|---|
|
md5:4755c2de19da9017accf3acade49a058
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892.1 kB | Preview Download |
Additional details
Related works
- Is identical to
- https://gitlab.com/wangenau/eminus (URL)