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3e25d15 ff15f25 3e25d15 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 | from setuptools import setup, find_packages
setup(
name="scandium-dataset",
version="1.0.0",
description="Curated multi-source DFT dataset for battery-relevant materials screening",
long_description=open("README.md").read(),
long_description_content_type="text/markdown",
url="https://github.com/ScandiumLabs-in/Scandium-Dataset",
author="Scandium Labs",
license="Multiple (see LICENSE)",
packages=find_packages(include=["api", "api.*"]),
python_requires=">=3.10",
install_requires=[
"numpy>=1.24",
"scipy>=1.10",
"pymatgen>=2024.0",
"ase>=3.22",
"spglib>=2.0",
"torch>=2.0",
],
extras_require={
"benchmark": ["scikit-learn>=1.3", "matplotlib>=3.7"],
"dev": ["pytest>=7", "pytest-cov>=4"],
},
classifiers=[
"Development Status :: 3 - Alpha",
"Intended Audience :: Science/Research",
"License :: Other/Proprietary License",
"Programming Language :: Python :: 3",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Scientific/Engineering :: Artificial Intelligence",
],
)
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