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
- Categories
- Double check scipy.sparse shorthand matrix creation routines
- Downscaling from SOC to NC does not take avg of ud/du to ensure Hermitian
- Kubo formulas
- Geometry.new methods not properly documented online
- Inconsistent argument order
- surface green's function in an arbitrary direction
- Basis optimization CLI
- Z matrix
- pixi support
- Docs
- Python not yet supported