setup.py

import os
import re
import sys

import numpy
from setuptools import find_packages, setup
from setuptools.extension import Extension

try:
    from pip._internal.req import parse_requirements
except ImportError:
    from pip.req import parse_requirements

from Cython.Build import cythonize

# Giant hack to enable legacy code for CI
_build_legacy_extension = os.environ.get("BUILD_LEGACY_IPIE", False)
if _build_legacy_extension:
    extensions = [
        Extension(
            "ipie.legacy.estimators.ueg_kernels",
            ["ipie/legacy/estimators/ueg_kernels.pyx"],
            extra_compile_args=["-O3"],
            include_dirs=[numpy.get_include()],
        ),
    ]
    cythonized_extension = cythonize(
        extensions,
        include_path=[numpy.get_include()],
        compiler_directives={"language_level": sys.version_info[0]},
    )
else:
    extensions = []
    cythonized_extension = []


def load_requirements(fname):
    reqs = parse_requirements(fname, session="test")
    try:
        return [str(ir.req) for ir in reqs]
    except AttributeError:
        return [str(ir.requirement) for ir in reqs]


def version_number(path: str) -> str:
    """Get the version number from the src directory"""
    exp = r'__version__[ ]*=[ ]*["|\']([\d]+\.[\d]+\.[\d]+[\.dev[\d]*]?)["|\']'
    version_re = re.compile(exp)

    with open(path, "r") as f:
        version = version_re.search(f.read()).group(1)

    return version


def main() -> None:
    version_path = "ipie/_version.py"
    __version__ = version_number(version_path)
    if __version__ is None:
        raise ValueError("Version information not found in " + version_path)
    setup(
        name="ipie",
        version=__version__,
        author="ipie developers",
        url="http://github.com/linusjoonho/ipie",
        packages=find_packages(exclude=["examples", "docs", "tests", "tools", "setup.py"]),
        license="Apache 2.0",
        description="Python implementations of Imaginary-time Evolution algorithms",
        python_requires=">=3.8.0",
        scripts=[
            "bin/ipie",
            "tools/extract_dice.py",
            "tools/reblock.py",
            "tools/fcidump_to_afqmc.py",
            "tools/pyscf/pyscf_to_ipie.py",
        ],
        ext_modules=cythonized_extension,
        install_requires=load_requirements("requirements.txt"),
        extras_require={
            "mpi": load_requirements("dev/mpi.txt"),
            "dev": load_requirements("dev/dev.txt"),
            "torch": load_requirements("dev/torch.txt"),
        },
        long_description=open("README.rst").read(),
    )


if __name__ == "__main__":
    main()