dftk.jl
https://github.com/juliamolsim/dftk.jl
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- Issues
- Threading perfomance suboptimal
- Deadlock when using MPI with Python packages and DFTK
- Rename all mentions of HGH in the code to GTH.
- Fix Fermi level variation at zero temperature
- No way to plot bands written by `save_bands`
- Saving scfres to JSON should pretty-print
- Stress computation can use a lot of RAM
- Multi-threading multiplication with Hamiltonian blocks yields wrong results
- Store form factors
- Should `Model` directly subtype `AbstractSystem`?
- Docs
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