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Author:
Andrés Guzmán-Cordero
Summary:
A differentiable Kohn-Sham DFT engine in pure JAX: autodiff Fock and forces, response properties, density fitting, native grids.
Latest version:
0.9.1
Required dependencies:
basis-set-exchange
|
equinox
|
flatbuffers
|
jax
|
jaxtyping
|
numpy
|
optax
|
periodictable
Optional dependencies:
hippogriffe
|
jax
|
mkdocs-ipynb
|
mkdocs-material
|
mkdocstrings
|
pyscf
|
pytest
|
scipy
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