dftk.jl
https://github.com/juliamolsim/dftk.jl
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- Issues
- Exact exchange status
- Consistently employ n_bands_converge
- Maybe plot non-converged bands differently
- Adaptive-depth anderson
- [WIP-WIP] BlochWaves structure
- regression tests & benchmark
- Fix compute_fermi_level for FermiZeroTemperature and collinear spins
- Use BenchmarkCI to automatically detect major runtime regressions
- Make sure guess_density returns something with correct total charge
- Support isolated systems
- Docs
- not yet supported