[WIP] Attempt to fix openmm-example-plugin

openmm-example-plugin/build.sh

@@ -4,30 +4,104 @@ CMAKE_FLAGS="-DCMAKE_INSTALL_PREFIX=$PREFIX -DBUILD_TESTING=OFF"
 
 CMAKE_FLAGS+=" -DCMAKE_BUILD_TYPE=Release"
 
+
+CMAKE_FLAGS="-DCMAKE_INSTALL_PREFIX=$PREFIX -DBUILD_TESTING=OFF"
+
+# Ensure we build a release
+CMAKE_FLAGS+=" -DCMAKE_BUILD_TYPE=Release"
+
+CUDA_VERSION="8.0"
+
 if [[ "$OSTYPE" == "linux-gnu" ]]; then
-    CUDA_PATH="/usr/local/cuda-7.5"
+    #
+    # For Docker build
+    #
+
+    # 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
+    # will return an error return code because of python 3.x incompatible code, but this error is inconsequential
+    #source /opt/rh/devtoolset-2/enable || true
+    export PATH=/opt/rh/devtoolset-2/root/usr/bin${PATH:+:${PATH}}
+    export MANPATH=/opt/rh/devtoolset-2/root/usr/share/man:$MANPATH
+    export INFOPATH=/opt/rh/devtoolset-2/root/usr/share/info${INFOPATH:+:${INFOPATH}}
+    export PCP_DIR=/opt/rh/devtoolset-2/root
+    # Some perl Ext::MakeMaker versions install things under /usr/lib/perl5
+    # even though the system otherwise would go to /usr/lib64/perl5.
+    export PERL5LIB=/opt/rh/devtoolset-2/root//usr/lib64/perl5/vendor_perl/5.8.8/x86_64-linux-thread-multi:/opt/rh/devtoolset-2/root/usr/lib/perl5:/opt/rh/devtoolset-2/root//usr/lib/perl5/vendor_perl/5.8.8${PERL5LIB:+:${PERL5LIB}}
+    # bz847911 workaround:
+    # we need to evaluate rpm's installed run-time % { _libdir }, not rpmbuild time
+    # or else /etc/ld.so.conf.d files?
+    rpmlibdir=`rpm --eval "%{_libdir}"`
+    # bz1017604: On 64-bit hosts, we should include also the 32-bit library path.
+    if [ "$rpmlibdir" != "${rpmlibdir/lib64/}" ]; then
+      rpmlibdir32=":/opt/rh/devtoolset-2/root${rpmlibdir/lib64/lib}"
+    fi
+    export LD_LIBRARY_PATH=/opt/rh/devtoolset-2/root$rpmlibdir$rpmlibdir32${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}}
+    # duplicate python site.py logic for sitepackages
+    pythonvers=`python -c 'import sys; print(sys.version[:3])'`
+    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}}
+
+    # CFLAGS
+    export MINIMAL_CFLAGS="-g -O3"
+    export CFLAGS="$MINIMAL_CFLAGS"
+    export CXXFLAGS="$MINIMAL_CFLAGS"
+    export LDFLAGS="$LDPATHFLAGS"
+
+    # Use clang 3.8.1 inside omnia-build-box docker image
+    CMAKE_FLAGS+=" -DCMAKE_C_COMPILER=$CLANG_PREFIX/bin/clang -DCMAKE_CXX_COMPILER=$CLANG_PREFIX/bin/clang++"
+
+    # OpenMM build configuration
+    CUDA_PATH="/usr/local/cuda-${CUDA_VERSION}"
     CMAKE_FLAGS+=" -DCUDA_CUDART_LIBRARY=${CUDA_PATH}/lib64/libcudart.so"
     CMAKE_FLAGS+=" -DCUDA_NVCC_EXECUTABLE=${CUDA_PATH}/bin/nvcc"
     CMAKE_FLAGS+=" -DCUDA_SDK_ROOT_DIR=${CUDA_PATH}/"
     CMAKE_FLAGS+=" -DCUDA_TOOLKIT_INCLUDE=${CUDA_PATH}/include"
     CMAKE_FLAGS+=" -DCUDA_TOOLKIT_ROOT_DIR=${CUDA_PATH}/"
     CMAKE_FLAGS+=" -DCMAKE_CXX_FLAGS_RELEASE=-I/usr/include/nvidia/"
+    # AMD APP SDK 3.0 OpenCL
+    CMAKE_FLAGS+=" -DOPENCL_INCLUDE_DIR=/opt/AMDAPPSDK-3.0/include/"
+    CMAKE_FLAGS+=" -DOPENCL_LIBRARY=/opt/AMDAPPSDK-3.0/lib/x86_64/libOpenCL.so"
+    # CUDA OpenCL
+    #CMAKE_FLAGS+=" -DOPENCL_INCLUDE_DUR=${CUDA_PATH}/include/"
+    #CMAKE_FLAGS+=" -DOPENCL_LIBRARY=${CUDA_PATH}/lib64/libOpenCL.so"
+
+    # For building plugin
     CMAKE_FLAGS+=" -DOPENMM_DIR=/anaconda/envs/_build"
     export LD_LIBRARY_PATH=/anaconda/envs/_build/lib:$LD_LIBRARY_PATH
     export LD_LIBRARY_PATH=$CUDA_PATH/lib64:$LD_LIBRARY_PATH
 elif [[ "$OSTYPE" == "darwin"* ]]; then
     CMAKE_FLAGS+=" -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++"
     CMAKE_FLAGS+=" -DCMAKE_OSX_DEPLOYMENT_TARGET=10.9"
-    CMAKE_FLAGS+=" -DCUDA_SDK_ROOT_DIR=/Developer/NVIDIA/CUDA-7.5"
-    CMAKE_FLAGS+=" -DCUDA_TOOLKIT_ROOT_DIR=/Developer/NVIDIA/CUDA-7.5"
+    CMAKE_FLAGS+=" -DCUDA_SDK_ROOT_DIR=/Developer/NVIDIA/CUDA-${CUDA_VERSION}"
+    CMAKE_FLAGS+=" -DCUDA_TOOLKIT_ROOT_DIR=/Developer/NVIDIA/CUDA-${CUDA_VERSION}"
     CMAKE_FLAGS+=" -DCMAKE_OSX_SYSROOT=/Applications/Xcode.app/Contents/Developer/Platforms/MacOSX.platform/Developer/SDKs/MacOSX10.9.sdk"
+
+    # For building plugin
     CMAKE_FLAGS+=" -DOPENMM_DIR=/Users/travis/anaconda/envs/_build"
     export LD_LIBRARY_PATH=/Users/travis/anaconda/envs/_build/lib:$LD_LIBRARY_PATH
 fi
 
+# Build in subdirectory and install.
 mkdir build
 cd build
-
 cmake .. $CMAKE_FLAGS
 make -j$CPU_COUNT all
+
+# PythonInstall uses the gcc/g++ 4.2.1 that anaconda was built with, so we can't add extraneous unrecognized compiler arguments.
+export CXXFLAGS="$MINIMAL_CFLAGS"
+export LDFLAGS="$LDPATHFLAGS"
+export SHLIB_LDFLAGS="$LDPATHFLAGS"
+
 make -j$CPU_COUNT install PythonInstall

openmm-example-plugin/meta.yaml

@@ -9,22 +9,25 @@ source:
 
 build:
   skip: True  # [win]
-    
+
 requirements:
   build:
     - openmm
-    - cmake
+    # on windows, need to install cmake manually
+    - cmake     [not win]
+    - jom       [win]
     - python
-    - swig ==3.0.7
+    # swig is pinned to use omnia swig 3.0.8
+    - swig ==3.0.8
 
   run:
     - python
     - openmm
 
 test:
   requires:
-    - python
     - openmm
+    - python
   imports:
     - exampleplugin