mirror of
https://github.com/aqlaboratory/openfold.git
synced 2026-06-04 12:44:26 +08:00
109 lines
3.4 KiB
Python
109 lines
3.4 KiB
Python
# 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, Extension, find_packages
|
|
import subprocess
|
|
|
|
from torch.utils.cpp_extension import BuildExtension, CUDAExtension, CUDA_HOME
|
|
|
|
|
|
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):
|
|
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
|
|
|
|
cc_flag = ['-gencode', 'arch=compute_70,code=sm_70']
|
|
_, bare_metal_major, _ = get_cuda_bare_metal_version(CUDA_HOME)
|
|
if int(bare_metal_major) >= 11:
|
|
cc_flag.append('-gencode')
|
|
cc_flag.append('arch=compute_80,code=sm_80')
|
|
|
|
extra_cuda_flags += cc_flag
|
|
|
|
|
|
setup(
|
|
name='openfold',
|
|
version='1.0.0',
|
|
description='A PyTorch reimplementation of DeepMind\'s AlphaFold 2',
|
|
author='Gustaf Ahdritz & DeepMind',
|
|
author_email='gahdritz@gmail.com',
|
|
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=[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
|
|
),
|
|
}
|
|
)],
|
|
cmdclass={'build_ext': BuildExtension},
|
|
install_requires=[
|
|
'torch',
|
|
'deepspeed',
|
|
'biopython',
|
|
'ml-collections',
|
|
'numpy',
|
|
'scipy',
|
|
'pytorch_lightning',
|
|
'dm-tree',
|
|
],
|
|
classifiers=[
|
|
'License :: OSI Approved :: Apache Software License',
|
|
'Operating System :: POSIX :: Linux',
|
|
'Programming Language :: Python :: 3.7,'
|
|
'Topic :: Scientific/Engineering :: Artificial Intelligence',
|
|
],
|
|
)
|