mirror of
https://github.com/openmm/openmm-torch.git
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d1861af768
* added NOMINMAX flag for Windows builds
* fix link paths for Windows conda
* add C++ 17 standard to the python library compilation as well
* Revert "add C++ 17 standard to the python library compilation as well"
This reverts commit c69b68a073.
* fix the c++17 flag for Windows
* modify setup.py to fix issues for Windows
* change setup.py again
* fix for dll detection on Windows
* handle at feedstock
* windows cuda fixes
* undo CUDA patches which were not working
* try to manually point the linker to cuda.lib
* make the string raw
48 lines
1.7 KiB
Python
48 lines
1.7 KiB
Python
from setuptools import setup, Extension
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import os
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import platform
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version = '@OPENMM_TORCH_VERSION@'
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openmm_dir = '@OPENMM_DIR@'
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torch_include_dirs = '@TORCH_INCLUDE_DIRS@'.split(';')
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nn_plugin_header_dir = '@NN_PLUGIN_HEADER_DIR@'
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nn_plugin_library_dir = '@NN_PLUGIN_LIBRARY_DIR@'
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torch_dir, _ = os.path.split('@TORCH_LIBRARY@')
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extra_compile_args = ['-std=c++17']
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extra_link_args = []
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libraries = ['OpenMM', 'OpenMMTorch']
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runtime_library_dirs = [os.path.join(openmm_dir, 'lib'), torch_dir]
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# For Windows change the compiler flag to /std:c++17
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if platform.system() == 'Windows':
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extra_compile_args = ['/std:c++17']
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libraries += ['c10', 'torch']
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if os.environ.get("CUDA_HOME", None) is not None:
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libraries += ['torch_cuda']
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else:
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libraries += ['torch_cpu']
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runtime_library_dirs = None
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# setup extra compile and link arguments on Mac
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if platform.system() == 'Darwin':
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extra_compile_args += ['-stdlib=libc++', '-mmacosx-version-min=10.13']
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extra_link_args += ['-stdlib=libc++', '-mmacosx-version-min=10.13']
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extension = Extension(name='_openmmtorch',
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sources=['TorchPluginWrapper.cpp'],
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libraries=libraries,
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include_dirs=[os.path.join(openmm_dir, 'include'), nn_plugin_header_dir] + torch_include_dirs,
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library_dirs=[os.path.join(openmm_dir, 'lib'), nn_plugin_library_dir, torch_dir],
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runtime_library_dirs=runtime_library_dirs,
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extra_compile_args=extra_compile_args,
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extra_link_args=extra_link_args
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)
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setup(name='openmmtorch',
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version=version,
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py_modules=['openmmtorch'],
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ext_modules=[extension],
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install_requires=['openmm', 'torch']
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)
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