setup.py

import os
import glob
import subprocess
from setuptools import setup, find_packages
from distutils import log
import sys

BUILD_CUAEV = '--cuaev' in sys.argv
if BUILD_CUAEV:
    sys.argv.remove('--cuaev')

if not BUILD_CUAEV:
    log.warn("Will not install cuaev")  # type: ignore

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


def maybe_download_cub():
    import torch
    dirs = torch.utils.cpp_extension.include_paths(cuda=True)
    for d in dirs:
        cubdir = os.path.join(d, 'cub')
        log.info(f'Searching for cub at {cubdir}...')
        if os.path.isdir(cubdir):
            log.info(f'Found cub in {cubdir}')
            return []
    # if no cub, download it to include dir from github
    if not os.path.isdir('./include/cub'):
        if not os.path.exists('./include'):
            os.makedirs('include')
        commands = """
        echo "Downloading CUB library";
        wget -q https://github.com/NVIDIA/cub/archive/main.zip;
        unzip -q main.zip -d include;
        mv include/cub-main/cub include;
        echo "Removing unnecessary files";
        rm main.zip;
        rm -rf include/cub-main;
        """
        subprocess.run(commands, shell=True, check=True, universal_newlines=True)
    return [os.path.abspath("./include")]


def cuda_extension():
    import torch
    from torch.utils.cpp_extension import CUDAExtension

    nvcc_args = ["-gencode=arch=compute_50,code=sm_50", "-gencode=arch=compute_60,code=sm_60",
                 "-gencode=arch=compute_61,code=sm_61", "-gencode=arch=compute_70,code=sm_70",
                 "-Xptxas=-v", '--expt-extended-lambda', '-use_fast_math']
    cuda_version = float(torch.version.cuda)
    if cuda_version >= 10:
        nvcc_args.append("-gencode=arch=compute_75,code=sm_75")
    if cuda_version >= 11:
        nvcc_args.append("-gencode=arch=compute_80,code=sm_80")
    if cuda_version >= 11.1:
        nvcc_args.append("-gencode=arch=compute_86,code=sm_86")
    return CUDAExtension(
        name='torchani.cuaev',
        pkg='torchani.cuaev',
        sources=glob.glob('torchani/cuaev/*'),
        include_dirs=maybe_download_cub(),
        extra_compile_args={'cxx': ['-std=c++14'], 'nvcc': nvcc_args},
        optional=True)


def cuaev_kwargs():
    if not BUILD_CUAEV:
        return dict(
            provides=['torchani']
        )
    from torch.utils.cpp_extension import BuildExtension
    kwargs = dict(
        provides=[
            'torchani',
            'torchani.cuaev',
        ],
        ext_modules=[
            cuda_extension()
        ],
        cmdclass={
            'build_ext': BuildExtension,
        })
    return kwargs


setup(
    name='torchani',
    description='PyTorch implementation of ANI',
    long_description=long_description,
    long_description_content_type="text/markdown",
    url='https://github.com/aiqm/torchani',
    author='Xiang Gao',
    author_email='qasdfgtyuiop@gmail.com',
    license='MIT',
    packages=find_packages(),
    include_package_data=True,
    use_scm_version=True,
    setup_requires=['setuptools_scm'],
    install_requires=[
        'torch',
        'lark-parser',
        'requests',
        'importlib_metadata',
    ],
    **cuaev_kwargs()
)