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
- Handling different `order` arguments for sub-calls in fdf reads
- Layout of `DynamicalMatrix`
- Generalized `Operators`
- Allow a caching object that can cache specific entries
- Don't remove `Atoms.specie`
- Minor terms missing for off-diagonal derivative calculations
- In ORCA 6 `_property.txt` -> `.property.txt`
- Allow `State.degenerate_decouple`
- First try at automated data CLI
- WIP: Facilitate the creation of combined plots
- Docs
- Python not yet supported