Merge pull request #1670 from jchodera/update-packaging-scripts

Update build and packaging scripts

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

@@ -19,15 +19,14 @@ CMAKE_FLAGS="-DCMAKE_INSTALL_PREFIX=$INSTALL"
 # setting the rpath so that libOpenMMPME.so finds the right libfftw3
 #CMAKE_FLAGS+=" -DCMAKE_INSTALL_RPATH=.."
 CMAKE_FLAGS+=" -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++"
-CMAKE_FLAGS+=" -DCUDA_CUDART_LIBRARY=/usr/local/cuda-7.5/lib64/libcudart.so"
-CMAKE_FLAGS+=" -DCUDA_NVCC_EXECUTABLE=/usr/local/cuda-7.5/bin/nvcc"
-CMAKE_FLAGS+=" -DCUDA_SDK_ROOT_DIR=/usr/local/cuda-7.5/"
-CMAKE_FLAGS+=" -DCUDA_TOOLKIT_INCLUDE=/usr/local/cuda-7.5/include"
-CMAKE_FLAGS+=" -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-7.5/"
+CMAKE_FLAGS+=" -DCUDA_CUDART_LIBRARY=/usr/local/cuda-8.0/lib64/libcudart.so"
+CMAKE_FLAGS+=" -DCUDA_NVCC_EXECUTABLE=/usr/local/cuda-8.0/bin/nvcc"
+CMAKE_FLAGS+=" -DCUDA_SDK_ROOT_DIR=/usr/local/cuda-8.0/"
+CMAKE_FLAGS+=" -DCUDA_TOOLKIT_INCLUDE=/usr/local/cuda-8.0/include"
+CMAKE_FLAGS+=" -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-8.0/"
 CMAKE_FLAGS+=" -DOPENCL_INCLUDE_DIR=/opt/AMDAPPSDK-3.0/include/"
 CMAKE_FLAGS+=" -DOPENCL_LIBRARY=/opt/AMDAPPSDK-3.0/lib/x86_64/libOpenCL.so"
 CMAKE_FLAGS+=" -DOPENMM_GENERATE_API_DOCS=ON"
-
 # Set location for FFTW3
 PREFIX="$WORKSPACE/miniconda"
 CMAKE_FLAGS+=" -DFFTW_INCLUDES=$PREFIX/include"
@@ -46,3 +45,5 @@ make -j4 PythonInstall C++ApiDocs PythonApiDocs sphinxpdf
 
 # Install.
 make install
+
+cd ..

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

+#!/bin/bash
+
+# Build script for Linux distribution, for use in automated packaging.
+# Note that this must be run from outside the checked-out openmm/ directory.
+
+# Set relative workspace path.
+export WORKSPACE=`pwd`
+
+# Add conda binaries to path.
+PATH=$WORKSPACE/miniconda/bin:$PATH
+
+INSTALL=`pwd`/install
+if [ -e $INSTALL ]; then
+    rm -rf $INSTALL
+fi
+
+CMAKE_FLAGS="-DCMAKE_INSTALL_PREFIX=$INSTALL"
+
+# setting the rpath so that libOpenMMPME.so finds the right libfftw3
+#CMAKE_FLAGS+=" -DCMAKE_INSTALL_RPATH=.."
+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/"
+CMAKE_FLAGS+=" -DOPENCL_INCLUDE_DIR=/opt/AMDAPPSDK-3.0/include/"
+CMAKE_FLAGS+=" -DOPENCL_LIBRARY=/opt/AMDAPPSDK-3.0/lib/x86_64/libOpenCL.so"
+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"
+
+# Build in subdirectory.
+if [ -e build ]; then
+    rm -rf build
+fi
+mkdir build
+cd build
+cmake ../openmm $CMAKE_FLAGS
+make -j4 all install
+make -j4 PythonInstall C++ApiDocs PythonApiDocs sphinxpdf
+
+# Install.
+make install
+
+cd ..

devtools/packaging/scripts/linux/prepare.sh

@@ -9,14 +9,14 @@ export WORKSPACE=`pwd`
 export VERSION="latest"
 export PLATFORM="Linux"
 export ARCH="x86_64"
-export MINICONDA="Miniconda2-$VERSION-$PLATFORM-$ARCH.sh"
+export MINICONDA="Miniconda3-$VERSION-$PLATFORM-$ARCH.sh"
 if [ -f miniconda ];
 then
    echo "miniconda already exists"
 else
    echo "Downloading miniconda..."
    rm -rf Miniconda-* miniconda ~/.condarc
-   wget --quiet http://repo.continuum.io/miniconda/${MINICONDA}
+   wget --quiet https://repo.continuum.io/miniconda/${MINICONDA}
    bash ${MINICONDA} -b -p miniconda
    PIP_ARGS="-U"
 fi
@@ -27,4 +27,3 @@ export PATH=$WORKSPACE/miniconda/bin:$PATH
 # Ensure configuration is up to date.
 conda config --add channels omnia
 conda install --yes --quiet swig fftw3f pip doxygen sphinx sphinxcontrib-bibtex sphinxcontrib-lunrsearch sphinxcontrib-autodoc_doxygen lxml cmake
-