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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Help out
- Issues
- Löwdin population analysis from `DensityMatrix`
- Enabling GPU acceleration
- High-level writing and parsing fdf configs for siesta/ts/tbtrans
- Change distribution functions for class structures
- Find closests energies to retrieve band-gap etc.
- Create an IPython siesta analysis tutorial
- 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
- Docs
- Python not yet supported