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Author:
None
Summary:
DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, functioning both as the dedicated interface for the DeepH-pack suite and as a standalone tool for coupling deep learning models with computational materials science workflows.
Latest version:
0.9.11
Required dependencies:
ase
|
click
|
h5py
|
joblib
|
libtetrabz
|
matplotlib
|
mendeleev
|
mpi4py
|
numpy
|
scipy
|
threadpoolctl
|
toml
|
tqdm
Optional dependencies:
asi4py
|
docutils
|
ipykernel
|
ipython_genutils
|
jupytext
|
mpi4py
|
myst_nb
|
nbstripout
|
numpy
|
petsc
|
petsc4py
|
pyscf
|
recommonmark
|
scalapack4py
|
sphinx
|
sphinx-autobuild
|
sphinx-book-theme
|
sphinx-design
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