Added draft build script.

devtools/packaging/scripts/linux/build.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.
+
+INSTALL=`pwd`/install
+CMAKE_FLAGS="-DCMAKE_INSTALL_PREFIX=$INSTALL"
+
+# setting the rpath so that libOpenMMPME.so finds the right libfftw3
+#CMAKE_FLAGS+=" -DCMAKE_INSTALL_RPATH=.."
+CMAKE_FLAGS+=" -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++"
+CMAKE_FLAGS+=" -DCUDA_CUDART_LIBRARY=/usr/local/cuda-6.5/lib64/libcudart.so"
+CMAKE_FLAGS+=" -DCUDA_NVCC_EXECUTABLE=/usr/local/cuda-6.5/bin/nvcc"
+CMAKE_FLAGS+=" -DCUDA_SDK_ROOT_DIR=/usr/local/cuda-6.5/"
+CMAKE_FLAGS+=" -DCUDA_TOOLKIT_INCLUDE=/usr/local/cuda-6.5/include"
+CMAKE_FLAGS+=" -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-6.5/"
+CMAKE_FLAGS+=" -DOPENCL_INCLUDE_DIR=/usr/local/cuda-6.5/include"
+CMAKE_FLAGS+=" -DOPENCL_LIBRARY=/usr/local/cuda-6.5/lib64/libOpenCL.so"
+
+# Set location for FFTW3
+PREFIX="${HOME}/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.
+mkdir build
+cd build
+cmake ../openmm $CMAKE_FLAGS
+make -j4
+make install
+
+# Install Python wrappers.
+export OPENMM_INCLUDE_PATH=$INSTALL/include
+export OPENMM_LIB_PATH=$INSTALL/lib
+cd python
+$PYTHON setup.py install --prefix=$INSTALL
+cd ..
+
+# Copy all tests to bin directory so they will be distributed with install package.
+#cp `find . -name "Test*" -type f -maxdepth 1` $PREFIX/bin

devtools/packaging/scripts/linux/package.sh

@@ -9,6 +9,9 @@ export VERSION="6.2.0" # version string
 export PACKAGE_SUBDIR="OpenMM-${VERSION}-Linux" # directory where distribution will be unpacked
 export DISTRO_PREFIX="OpenMM-${VERSION}-Linux" # prefix for source distribution (e.g. ${DISTRIBUTION_NAME}.zip)
 
+# Perform all work in a work directory.
+cd work
+
 # Clean up.
 rm -rf $PACKAGE_DIR