| 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", |
| ], |
| ) |
|
|
