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setup.cfg
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setup.cfg
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[metadata]
name = tad_dftd4
version = attr: tad_dftd4.__version__.__version__
description = Torch autodiff DFT-D4 implementation
long_description = file: README.md
long_description_content_type = text/markdown
author = "Marvin Friede"
license = Apache-2.0
license_files = LICENSE
classifiers =
Intended Audience :: Developers
Intended Audience :: Science/Research
License :: OSI Approved :: Apache Software License
Natural Language :: English
Operating System :: MacOS
Operating System :: Microsoft :: Windows
Operating System :: POSIX
Operating System :: POSIX :: Linux
Programming Language :: Python :: 3
Programming Language :: Python :: 3 :: Only
Programming Language :: Python :: 3.8
Programming Language :: Python :: 3.9
Programming Language :: Python :: 3.10
Programming Language :: Python :: 3.11
Programming Language :: Python :: 3.12
Programming Language :: Python :: Implementation :: CPython
Topic :: Scientific/Engineering :: Chemistry
Typing :: Typed
[options]
packages = find:
install_requires =
numpy<2
tad-mctc
tad-multicharge
torch>=1.11,<2.5
typing-extensions
python_requires = >=3.8, <3.13
package_dir =
=src
[options.packages.find]
where = src
[options.extras_require]
dev =
black
covdefaults
mypy
pre-commit
pylint
pytest
pytest-cov
pytest-random-order
pytest-xdist
tox
tox =
covdefaults
pytest
pytest-cov
pytest-random-order
pytest-xdist
[options.package_data]
tad_dftd4 =
py.typed
**/*.npy
**/*.npz