dftk.jl
https://github.com/juliamolsim/dftk.jl
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Help out
- Issues
- GPU optimized symmetry operations
- Reduce RAM usage of nonlocal term
- Threading perfomance suboptimal
- Add more convergence history to scfres
- PAW
- Threading + MPI
- Add initial exact exchange implementation
- Maybe plot non-converged bands differently
- Fix compute_fermi_level for FermiZeroTemperature and collinear spins
- Elastic constants
- Docs
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