dftk.jl
https://github.com/juliamolsim/dftk.jl
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Help out
- Issues
- 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
- Fix phase when possible
- Space group numbers and symmetries
- Multicomponents
- Multicomponent
- GPU-friendly G-vector optimizations and de-duplication of form factor calculation
- Integrate with PseudoPotentialIO
- Docs
- not yet supported