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
- Pdb parser not working?
- Use PeriodicTable without instantiating
- Allow extra dimensions in grid
- Saving hamiltonian/geometry into an nc-file doesn't save orbital information
- Expose getting orbital params from name
- More generic Grid class
- Slater-Koster TB parameters
- Discussion on API to initialize MultiplePlot.
- Enabling/disabling progress bars globally
- sgeom: read relaxed geometry from fdf
- Docs
- Python not yet supported