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Author:
"Sebastian Ehlert, Marvin Friede, Christian Hölzer"
License:
Apache-2.0
Summary:
Fully Differentiable Approach to Extended Tight Binding
Latest version:
0.4.0
Required dependencies:
h5py
|
numpy
|
pydantic
|
scipy
|
tad-dftd3
|
tad-dftd4
|
tad-mctc
|
tad-multicharge
|
tomli
|
tomli-w
|
torch
|
typing-extensions
Optional dependencies:
black
|
covdefaults
|
mypy
|
pre-commit
|
pylint
|
pyscf
|
pytest
|
pytest-cov
|
pytest-random-order
|
pytest-xdist
|
pyyaml
|
tad-libcint
|
tox
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