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
- Check common symmetries in Geometry and Grid
- Change topyamg to tolinearsystem
- siles should inherit from https://docs.python.org/3/library/io.html#class-hierarchy
- Computing DM from H through eigenstates.
- 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
- Docs
- Python not yet supported