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Author:
DeePTB Team
Summary:
A unified deep learning package for electronic structure models including tight-binding, KS Hamiltonian and density matrix models
Latest version:
2.2.1
Required dependencies:
ase
|
dargs
|
e3nn
|
h5py
|
lmdb
|
matplotlib
|
numpy
|
opt-einsum
|
pyfiglet
|
pytest
|
pytest-order
|
pyyaml
|
rich
|
scipy
|
seekpath
|
spglib
|
tensorboard
|
torch
|
torch-runstats
|
torch_geometric
|
torch_scatter
Optional dependencies:
ifermi
|
pybinding
|
pymatgen
|
pythtb
|
sisl
|
vbcsr
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