AutoMat/setup.py at main · JHU-CLSP/AutoMat · GitHub

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#!/usr/bin/env python3
"""
Setup script for AutoMat harness
"""

from setuptools import setup, find_packages

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

setup(
    name="automat",
    version="0.1.0",
    author="Ziyang Huang",
    description="Reproducibility benchmark harness for computational materials science",
    long_description=long_description,
    long_description_content_type="text/markdown",
    url="https://github.com/JHU-CLSP/AutoMat",
    packages=find_packages(),
    classifiers=[
        "Development Status :: 3 - Alpha",
        "Intended Audience :: Science/Research",
        "Topic :: Scientific/Engineering",
        "License :: OSI Approved :: MIT License",
        "Programming Language :: Python :: 3",
        "Programming Language :: Python :: 3.11",
        "Programming Language :: Python :: 3.12",
    ],
    python_requires=">=3.11",
    install_requires=[
        "pyyaml",
        "jsonschema",
        "numpy==2.4.3",
        "scipy==1.17.1",
        "pandas==2.2.3",
        # Materials science / ML
        "torch==2.10.0",
        "scikit-learn==1.8.0",
        "ase==3.27.0",
        "pymatgen==2025.10.7",
        # AutoMat Agent (Claude Agent SDK)
        "claude-agent-sdk==0.1.48",
        "pydantic",
        "rich",
        "aiohttp",
        # PDF parsing
        "docling",
        "docling-core",
        # Utilities
        "python-dotenv",
        "tenacity",
        "colorama",
    ],
    extras_require={
        "viz": [
            "matplotlib",
            "seaborn",
        ],
        "matsci-extra": [
            "chgnet>=0.3.8",
            "matgl>=1.0.0",
            "pycalphad>=0.10",
            "phonopy>=2.21",
            "spglib>=2.1",
        ],
    },
    entry_points={
        "console_scripts": [
            "automat=automat:main",
        ],
    },
    package_data={
        "automat": [
            "claims/**/*.yaml",
            "claims/**/*.yml",
            "claims/**/*.json",
            "claims/**/*.md",
        ],
    },
    include_package_data=True,
)