Update packaging scripts for clang linux builds

devtools/packaging/scripts/linux/build-clang.sh

@@ -3,6 +3,27 @@
 # Build script for Linux distribution, for use in automated packaging.
 # Note that this must be run from outside the checked-out openmm/ directory.
 
+# Fix hbb issues.
+# If statements needed because multiple Python versions are built in same docker image.
+if [ ! -e /opt/rh/devtoolset-2/root/usr/lib/gcc/x86_64-redhat-linux ]; then
+   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
+fi
+if [ ! -e /opt/rh/devtoolset-2/root/usr/include/c++/4.8.2/x86_64-redhat-linux ]; then
+   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
+fi
+
+# Clang paths
+export CLANG_PREFIX="/opt/clang"
+export PATH=$PATH:$CLANG_PREFIX/bin
+
+# enable devtoolset-2
+source /opt/rh/devtoolset-2/enable
+
+export MINIMAL_CFLAGS="-g -O3"
+export CFLAGS="$MINIMAL_CFLAGS"
+export CXXFLAGS="$MINIMAL_CFLAGS"
+export LDFLAGS="$LDPATHFLAGS"
+
 # Set relative workspace path.
 export WORKSPACE=`pwd`
 
@@ -16,22 +37,35 @@ fi
 
 CMAKE_FLAGS="-DCMAKE_INSTALL_PREFIX=$INSTALL"
 
+# Don't build tests
+CMAKE_FLAGS+=" -DBUILD_TESTING=OFF"
+
+# Use clang
+CMAKE_FLAGS+=" -DCMAKE_C_COMPILER=$CLANG_PREFIX/bin/clang -DCMAKE_CXX_COMPILER=$CLANG_PREFIX/bin/clang++"
+
+# Ensure we build a release
+CMAKE_FLAGS+=" -DCMAKE_BUILD_TYPE=Release"
+
 # setting the rpath so that libOpenMMPME.so finds the right libfftw3
 #CMAKE_FLAGS+=" -DCMAKE_INSTALL_RPATH=.."
-CMAKE_FLAGS+=" -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++"
+# Use NVIDIA CUDA 8.0
 CMAKE_FLAGS+=" -DCUDA_CUDART_LIBRARY=/usr/local/cuda-8.0/lib64/libcudart.so"
 CMAKE_FLAGS+=" -DCUDA_NVCC_EXECUTABLE=/usr/local/cuda-8.0/bin/nvcc"
 CMAKE_FLAGS+=" -DCUDA_SDK_ROOT_DIR=/usr/local/cuda-8.0/"
 CMAKE_FLAGS+=" -DCUDA_TOOLKIT_INCLUDE=/usr/local/cuda-8.0/include"
 CMAKE_FLAGS+=" -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-8.0/"
+# Use AMD APP SDK 3.0
 CMAKE_FLAGS+=" -DOPENCL_INCLUDE_DIR=/opt/AMDAPPSDK-3.0/include/"
 CMAKE_FLAGS+=" -DOPENCL_LIBRARY=/opt/AMDAPPSDK-3.0/lib/x86_64/libOpenCL.so"
+# Generate API docs
 CMAKE_FLAGS+=" -DOPENMM_GENERATE_API_DOCS=ON"
 # Set location for FFTW3
 PREFIX="$WORKSPACE/miniconda"
 CMAKE_FLAGS+=" -DFFTW_INCLUDES=$PREFIX/include"
 CMAKE_FLAGS+=" -DFFTW_LIBRARY=$PREFIX/lib/libfftw3f.so"
 CMAKE_FLAGS+=" -DFFTW_THREADS_LIBRARY=$PREFIX/lib/libfftw3f_threads.so"
+# Necessary to find GL headers
+CMAKE_FLAGS+=" -DCMAKE_CXX_FLAGS_RELEASE=-I/usr/include/nvidia/"
 
 # Build in subdirectory.
 if [ -e build ]; then
@@ -41,6 +75,11 @@ mkdir build
 cd build
 cmake ../openmm $CMAKE_FLAGS
 make -j4 all install
+
+export CFLAGS="$MINIMAL_CFLAGS"
+export CXXFLAGS="$MINIMAL_CFLAGS"
+export LDFLAGS="$LDPATHFLAGS"
+
 make -j4 PythonInstall C++ApiDocs PythonApiDocs sphinxpdf
 
 # Install.