Published February 21, 2023
| Version v2.2.0
Software
Open
wangenau/eminus: v2.2.0
Authors/Creators
- 1. Friedrich-Schiller-Universität Jena: Jena, Thüringen, DE
- 2. Taiwan Semiconductor Manufacturing
- 3. Center for Advanced Systems Understanding
Description
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
Files
wangenau/eminus-v2.2.0.zip
Files
(7.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:ea0a769c419792a5557f06a15d08a121
|
7.7 MB | Preview Download |
Additional details
Related works
- Is identical to
- https://gitlab.com/wangenau/eminus (URL)