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
- Writing appended geometries with similar atomic species to siesta_nc results in faulty file
- Passivate edges in carbon nanostructures
- sisl.viz Grid plot uses Grid.geometry instead of Grid.lattice
- Issue generating wave functions when atoms are in cell boundaries
- Interpolate from grid.
- MD return values -- what should they be
- Siles and opening them while retaining position
- Reading fhiaims matrices
- Merge all matrix pyx files into one
- nsc should not belong to Lattice
- Docs
- Python not yet supported