dftk.jl
https://github.com/juliamolsim/dftk.jl
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- Issues
- Remove XC GPU logic
- Implementing Metal.jl in DFTK for use with MacOs
- [WIP] k-point sampling for exact exchange
- Choosing fft_size to respect the symmetries
- Optionally use a denser grid for the XC evaluation
- Tests should call `setup_threading()`
- GPU CI
- Initialize DFTK threading in test runner to avoid BLAS oversubscription
- Add hubbard_n to the 'gdensity'
- UPF cutoff radius
- Docs
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