dftk.jl
https://github.com/juliamolsim/dftk.jl
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Help out
- Issues
- Finite temperature Newton & AD
- Comparison of DFTK vs QE for magnetic PrNiO3
- Performance annotation
- Developer style guide / coding conventions
- Improved setup routines for charged systems
- MPI discussion
- Threading discussion
- Bases and representations
- Custom printing for our important datastructures
- Decouple the kpoint/bzmesh logic from pwbasis
- Docs
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