sisl
https://github.com/zerothi/sisl
Python
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
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- Issues
- Basis optimization CLI
- First try at automated data CLI
- WIP: Facilitate the creation of combined plots
- Added trace of M*overlap
- Generalize categorizes (keep state, etc.)
- Automatic identification of rings in sisl.Geometry()
- Documentation: signatures with typehints.
- Default `Lattice.nsc` and relation to periodic/nonperiodic directions
- WIP: Converting `sisl_toolbox` to typer.
- Docs
- Python not yet supported