mirror of
https://github.com/openmm/openmm
synced 2026-06-03 06:39:48 +09:00
1dac981a63
* Use PocketFFT instead of FFTW * Minor cleanup * Use PocketFFT instead of fftpack for reference platform * Remove FFTW as a dependency * Converted a test case to use PocketFFT * Fixed an incorrect comment
107 lines
4.0 KiB
Bash
Executable File
107 lines
4.0 KiB
Bash
Executable File
#!/bin/bash
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# Build script for Linux distribution, for use in automated packaging.
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# Note that this must be run from outside the checked-out openmm/ directory.
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#
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# For Docker build
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#
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# Fix hbb issues.
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# If statements needed because multiple Python versions are built in same docker image.
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if [ ! -e /opt/rh/devtoolset-2/root/usr/lib/gcc/x86_64-redhat-linux ]; then
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ln -s /opt/rh/devtoolset-2/root/usr/lib/gcc/x86_64-CentOS-linux/ /opt/rh/devtoolset-2/root/usr/lib/gcc/x86_64-redhat-linux
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fi
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if [ ! -e /opt/rh/devtoolset-2/root/usr/include/c++/4.8.2/x86_64-redhat-linux ]; then
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ln -s /opt/rh/devtoolset-2/root/usr/include/c++/4.8.2/x86_64-CentOS-linux/ /opt/rh/devtoolset-2/root/usr/include/c++/4.8.2/x86_64-redhat-linux
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fi
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# Clang paths
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export CLANG_PREFIX="/opt/clang"
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export PATH=$PATH:$CLANG_PREFIX/bin
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# enable devtoolset-2
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# will return an error return code because of python 3.x incompatible code, but this error is inconsequential
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#source /opt/rh/devtoolset-2/enable || true
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export PATH=/opt/rh/devtoolset-2/root/usr/bin${PATH:+:${PATH}}
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export MANPATH=/opt/rh/devtoolset-2/root/usr/share/man:$MANPATH
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export INFOPATH=/opt/rh/devtoolset-2/root/usr/share/info${INFOPATH:+:${INFOPATH}}
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export PCP_DIR=/opt/rh/devtoolset-2/root
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# Some perl Ext::MakeMaker versions install things under /usr/lib/perl5
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# even though the system otherwise would go to /usr/lib64/perl5.
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export PERL5LIB=/opt/rh/devtoolset-2/root//usr/lib64/perl5/vendor_perl/5.8.8/x86_64-linux-thread-multi:/opt/rh/devtoolset-2/root/usr/lib/perl5:/opt/rh/devtoolset-2/root//usr/lib/perl5/vendor_perl/5.8.8${PERL5LIB:+:${PERL5LIB}}
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# bz847911 workaround:
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# we need to evaluate rpm's installed run-time % { _libdir }, not rpmbuild time
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# or else /etc/ld.so.conf.d files?
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rpmlibdir=`rpm --eval "%{_libdir}"`
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# bz1017604: On 64-bit hosts, we should include also the 32-bit library path.
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if [ "$rpmlibdir" != "${rpmlibdir/lib64/}" ]; then
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rpmlibdir32=":/opt/rh/devtoolset-2/root${rpmlibdir/lib64/lib}"
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fi
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export LD_LIBRARY_PATH=/opt/rh/devtoolset-2/root$rpmlibdir$rpmlibdir32${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}}
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# duplicate python site.py logic for sitepackages
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pythonvers=`python -c 'import sys; print(sys.version[:3])'`
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export PYTHONPATH=/opt/rh/devtoolset-2/root/usr/lib64/python$pythonvers/site-packages:/opt/rh/devtoolset-2/root/usr/lib/python$pythonvers/site-packages${PYTHONPATH:+:${PYTHONPATH}}
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# CFLAGS
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export MINIMAL_CFLAGS="-g -O3"
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export CFLAGS="$MINIMAL_CFLAGS"
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export CXXFLAGS="$MINIMAL_CFLAGS"
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export LDFLAGS="$LDPATHFLAGS"
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# Set relative workspace path.
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export WORKSPACE=`pwd`
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# Add conda binaries to path.
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PATH=$WORKSPACE/miniconda/bin:$PATH
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INSTALL=`pwd`/install
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if [ -e $INSTALL ]; then
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rm -rf $INSTALL
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fi
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CMAKE_FLAGS="-DCMAKE_INSTALL_PREFIX=$INSTALL"
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# Don't build tests
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CMAKE_FLAGS+=" -DBUILD_TESTING=OFF"
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# Use clang 3.8.1 inside omnia-build-box docker image
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CMAKE_FLAGS+=" -DCMAKE_C_COMPILER=$CLANG_PREFIX/bin/clang -DCMAKE_CXX_COMPILER=$CLANG_PREFIX/bin/clang++"
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# Ensure we build a release
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CMAKE_FLAGS+=" -DCMAKE_BUILD_TYPE=Release"
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# Use NVIDIA CUDA 8.0
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CMAKE_FLAGS+=" -DCUDA_CUDART_LIBRARY=/usr/local/cuda-8.0/lib64/libcudart.so"
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CMAKE_FLAGS+=" -DCUDA_NVCC_EXECUTABLE=/usr/local/cuda-8.0/bin/nvcc"
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CMAKE_FLAGS+=" -DCUDA_SDK_ROOT_DIR=/usr/local/cuda-8.0/"
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CMAKE_FLAGS+=" -DCUDA_TOOLKIT_INCLUDE=/usr/local/cuda-8.0/include"
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CMAKE_FLAGS+=" -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-8.0/"
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# Use AMD APP SDK 3.0
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CMAKE_FLAGS+=" -DOPENCL_INCLUDE_DIR=/opt/AMDAPPSDK-3.0/include/"
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CMAKE_FLAGS+=" -DOPENCL_LIBRARY=/opt/AMDAPPSDK-3.0/lib/x86_64/libOpenCL.so"
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# Generate API docs
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CMAKE_FLAGS+=" -DOPENMM_GENERATE_API_DOCS=ON"
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# Necessary to find GL headers
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CMAKE_FLAGS+=" -DCMAKE_CXX_FLAGS_RELEASE=-I/usr/include/nvidia/"
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# Build in subdirectory.
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if [ -e build ]; then
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rm -rf build
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fi
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mkdir build
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cd build
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cmake ../openmm $CMAKE_FLAGS
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make -j4 all install
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export CFLAGS="$MINIMAL_CFLAGS"
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export CXXFLAGS="$MINIMAL_CFLAGS"
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export LDFLAGS="$LDPATHFLAGS"
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make -j4 PythonInstall C++ApiDocs PythonApiDocs sphinxpdf
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# Install.
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make install
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cd ..
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