dftk.jl
https://github.com/juliamolsim/dftk.jl
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Help out
- Issues
- Use multithreading for PSP evaluations
- Speedup XC instantiation by cutting NLCCs
- Better multithreading in basis construction
- Refactor coulomb.jl
- First draft of Pcdiis acceleration for SCF iterations including exact exchange
- Use time reversal symmetry in kpoint reduction
- Add NLCC support for phonon computations
- Store symmetry group metadata in Model to avoid re-passing magnetic_moments
- MPI and geometry optimization
- Pre-compilation is mostly broken on GPUs
- Docs
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