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
- Merging Atom/Orbital etc.
- Disentangle overlap matrix and *other matrices*
- Added trace of M*overlap
- Streamlining spin/index arguments on `read_grid` methods
- Change CLI to click
- preliminary test for 0-orbital Atoms
- fhi-aims hamiltonian
- Generalize categorizes (keep state, etc.)
- Automatic identification of rings in sisl.Geometry()
- Document categories.
- Docs
- Python not yet supported