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
- Modifying the returns of the neighbor finder
- `translate2uc` should use boundary conditions (?)
- Writing Hamiltonian with sisl from Wannier
- Removed nodes from `sisl`
- Streamlining spin/index arguments on `read_grid` methods
- Ufuncs could support external classes
- Change neighborfinder returns to a tuple of indices and supercell indices
- Draft: add vectorsSileSIESTA for parsing vibra output
- Change CLI to click
- preliminary test for 0-orbital Atoms
- Docs
- Python not yet supported