dftk.jl
https://github.com/juliamolsim/dftk.jl
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- Issues
- Making noncollinear calculation (`spin_polarization=:full`) enabled/supported
- Noncollinear (`spin_polarization=:full`) calculation added
- Should PSP functions be vectorized by default?
- Consider using SphericalBesselTransforms.jl for log-grid pseudos
- Update Optim to version 2
- Use symmetry for phonon modes calculations
- Implement symmetries for phonon calculation
- Homogeneous field response (eg macroscopic dielectric constant)
- Optimize diagtol
- Inject GPU segments in the `@timing` macro
- Docs
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