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setup.py
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setup.py
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# Copyright 2021 AlQuraishi Laboratory
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
# import os
from setuptools import setup, find_packages
# import subprocess
# import torch
# from torch.utils.cpp_extension import BuildExtension, CppExtension, CUDAExtension, CUDA_HOME
# from scripts.utils import get_nvidia_cc
# version_dependent_macros = [
# '-DVERSION_GE_1_1',
# '-DVERSION_GE_1_3',
# '-DVERSION_GE_1_5',
# ]
#
# extra_cuda_flags = [
# '-std=c++14',
# '-maxrregcount=50',
# '-U__CUDA_NO_HALF_OPERATORS__',
# '-U__CUDA_NO_HALF_CONVERSIONS__',
# '--expt-relaxed-constexpr',
# '--expt-extended-lambda'
# ]
#
# def get_cuda_bare_metal_version(cuda_dir):
# if cuda_dir==None or torch.version.cuda==None:
# print("CUDA is not found, cpu version is installed")
# return None, -1, 0
# else:
# raw_output = subprocess.check_output([cuda_dir + "/bin/nvcc", "-V"], universal_newlines=True)
# output = raw_output.split()
# release_idx = output.index("release") + 1
# release = output[release_idx].split(".")
# bare_metal_major = release[0]
# bare_metal_minor = release[1][0]
#
# return raw_output, bare_metal_major, bare_metal_minor
#
# compute_capabilities = set([
# (3, 7), # K80, e.g.
# (5, 2), # Titan X
# (6, 1), # GeForce 1000-series
# ])
#
# compute_capabilities.add((7, 0))
# _, bare_metal_major, _ = get_cuda_bare_metal_version(CUDA_HOME)
# if int(bare_metal_major) >= 11:
# compute_capabilities.add((8, 0))
#
# compute_capability, _ = get_nvidia_cc()
# if compute_capability is not None:
# compute_capabilities = set([compute_capability])
#
# cc_flag = []
# for major, minor in list(compute_capabilities):
# cc_flag.extend([
# '-gencode',
# f'arch=compute_{major}{minor},code=sm_{major}{minor}',
# ])
#
# extra_cuda_flags += cc_flag
#
# cc_flag = ['-gencode', 'arch=compute_70,code=sm_70']
#
# if bare_metal_major != -1:
# modules = [CUDAExtension(
# name="attn_core_inplace_cuda",
# sources=[
# "openfold/utils/kernel/csrc/softmax_cuda.cpp",
# "openfold/utils/kernel/csrc/softmax_cuda_kernel.cu",
# ],
# include_dirs=[
# os.path.join(
# os.path.dirname(os.path.abspath(__file__)),
# 'openfold/utils/kernel/csrc/'
# )
# ],
# extra_compile_args={
# 'cxx': ['-O3'] + version_dependent_macros,
# 'nvcc': (
# ['-O3', '--use_fast_math'] +
# version_dependent_macros +
# extra_cuda_flags
# ),
# }
# )]
# else:
# modules = [CppExtension(
# name="attn_core_inplace_cuda",
# sources=[
# "openfold/utils/kernel/csrc/softmax_cuda.cpp",
# "openfold/utils/kernel/csrc/softmax_cuda_stub.cpp",
# ],
# extra_compile_args={
# 'cxx': ['-O3'],
# }
# )]
setup(
name='openfold',
version='2.0.0',
description='A PyTorch reimplementation of DeepMind\'s AlphaFold 2',
author='OpenFold Team',
author_email='[email protected]',
license='Apache License, Version 2.0',
url='https://github.com/aqlaboratory/openfold',
packages=find_packages(exclude=["tests", "scripts"]),
include_package_data=True,
package_data={
"openfold": ['utils/kernel/csrc/*'],
"": ["resources/stereo_chemical_props.txt"]
},
# ext_modules=modules,
# cmdclass={'build_ext': BuildExtension},
classifiers=[
'License :: OSI Approved :: Apache Software License',
'Operating System :: POSIX :: Linux',
'Programming Language :: Python :: 3.9,'
'Topic :: Scientific/Engineering :: Artificial Intelligence',
],
)