setup.py

import itertools
import os.path

from setuptools import find_packages, setup


sklearn_dependency = "scikit-learn>=1.0.0"

root_dir = os.path.dirname(__file__)
with open(os.path.join(root_dir, "README.md")) as f:
    long_description = f.read()


extras_require = {
    "optimization": [
        "botorch>=0.10.0",
        "numpy",
        "multiprocess",
        "plotly",
        "formulaic>=1.0.1",
        "cloudpickle>=2.0.0",
        "sympy>=1.12",
        "cvxpy[CLARABEL]",
        sklearn_dependency,
    ],
    "entmoot": ["entmoot>=2.0", "lightgbm==4.0.0", "pyomo==6.7.1", "gurobipy"],
    "xgb": ["xgboost>=1.7.5"],
    "cheminfo": ["rdkit>=2023.3.2", sklearn_dependency, "mordred"],
    "tests": [
        "mopti",
        "pytest",
        "pytest-cov",
        "papermill",
    ],
    "docs": [
        "mkdocs",
        "mkdocs-material",
        "mkdocs-jupyter",
        "mkdocstrings>=0.18",
        "mkdocstrings-python-legacy",
        "mike",
    ],
    "tutorials": ["jupyter", "matplotlib", "seaborn"],
}
extras_require["all"] = list(itertools.chain.from_iterable(extras_require.values()))

setup(
    name="bofire",
    description="",
    author="",
    license="BSD-3",
    url="https://github.com/experimental-design/bofire",
    keywords=[
        "Bayesian optimization",
        "Multi-objective optimization",
        "Experimental design",
    ],
    classifiers=[
        "Development Status :: 1 - Planning",
        "Programming Language :: Python :: 3 :: Only",
        "License :: OSI Approved :: BSD License",
        "Topic :: Scientific/Engineering",
        "Intended Audience :: Science/Research",
        "Intended Audience :: Developers",
    ],
    long_description=long_description,
    long_description_content_type="text/markdown",
    python_requires=">=3.9.0",
    packages=find_packages(),
    include_package_data=True,
    install_requires=[
        "numpy",
        "pandas",
        "pydantic>=2.5",
        "scipy>=1.7",
        "typing-extensions",
    ],
    extras_require=extras_require,
)