emDNA-GPU/setup.py at main · ryanDing26/emDNA-GPU · GitHub

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from setuptools import setup, find_packages

with open("README.md", "r", encoding="utf-8") as fh:
    long_description = fh.read()

setup(
    name="emdna-gpu",
    version="1.0.0",
    author="Your Name",
    author_email="dingryan2@example.com",
    description="GPU-accelerated DNA energy minimization software",
    long_description=long_description,
    long_description_content_type="text/markdown",
    url="https://github.com/ryanDing26/emdna-gpu",
    packages=find_packages(),
    classifiers=[
        "Development Status :: 4 - Beta",
        "Intended Audience :: Science/Research",
        "Topic :: Scientific/Engineering :: Bio-Informatics",
        "License :: OSI Approved :: MIT License",
        "Programming Language :: Python :: 3",
        "Programming Language :: Python :: 3.8",
        "Programming Language :: Python :: 3.9",
        "Programming Language :: Python :: 3.10",
        "Programming Language :: Python :: 3.11",
    ],
    python_requires=">=3.8",
    install_requires=[
        "numpy>=1.21.0",
        "torch>=2.0.0",
        "cupy-cuda12x>=11.0.0",  # Adjust based on CUDA version
        "scipy>=1.7.0",
        "h5py>=3.0.0",
        "matplotlib>=3.5.0",
        "pandas>=1.3.0",
    ],
    extras_require={
        "dev": [
            "pytest>=7.0.0",
            "pytest-cov",
            "black",
            "flake8",
            "mypy",
        ],
        "vis": [
            "pymol-open-source",
            "nglview",
            "plotly>=5.0.0",
        ],
    },
    entry_points={
        "console_scripts": [
            "emdna-minimize=emdna_gpu.cli:minimize",
            "emdna-analyze=emdna_gpu.cli:analyze",
            "emdna-convert=emdna_gpu.cli:convert",
        ],
    },
)