Openstructure 1.10

Basic information

Dependencies

  • Cmake 3.7.1
  • Boost 1.62.0
  • Zlib 1.2.11
  • FFTW 3.3.5
  • Python 2.7.15
  • Sqlite 3.30.1
  • Libtiff 4.1.0
  • Libpng 1.6.37
  • Eigen 3.3.7
  • GCC 5.4.0

Installation

  1. Get source code.

    $ git clone https://git.scicore.unibas.ch/schwede/openstructure.git

  2. Load the dependences of Openstructure (It varies depending on the user’s needs).

    $ module load cmake/3.7.1
$ module load boost/1.62.0_gcc-5.4.0_openmpi-1.8.8-x86_64
$ module load zlib/1.2.11_gcc-5.4.0
$ module load fftw/3.3.5_gcc-5.4.0_openmpi-1.8.8-x86_64
$ module load python/2.7.15_miniconda-4.5.4
$ module load sqlite/3.30.1
$ module load libtiff/4.1.0_intel-19.0.4
$ module load libpng/1.6.37
$ module load eigen/3.3.7_intel-19.0.4

  3. Run the cmake according to the dependencies needed during the compilation.

    $ CXXFLAGS="-fPIC -O3" cmake .. -DENABLE_GFX=OFF -DENABLE_INFO=OFF -DENABLE_IMG=ON -DPYTHON_ROOT=/share/apps/python/2.7_miniconda-4.5.4 -DPYTHON_LIBRARIES=/share/apps/python/2.7_miniconda-4.5.4/lib -DFFTW_LIBRARY=$FFTW_LIBRARY/libfftw3f.so -DFFTW_INCLUDE_DIR=$FFTW_INCLUDE_DIR -DBOOST_ROOT=$BOOST_ROOT -DEIGEN3_INCLUDE_DIR=$EIGEN_HOME/include/eigen3 -DSQLITE3_LIBRARY=$SQLITE_HOME/lib/libsqlite3.so.0.8.6 -DSQLITE3_INCLUDE_DIR=$SQLITE_HOME/include -DTIFF_LIBRARY=$LIBTIFF_HOME/lib/libtiff.so -DTIFF_INCLUDE_DIR=$LIBTIFF_HOME/include -DPNG_LIBRARY=$LIBPNG_HOME/lib/libpng.so -DPNG_INCLUDE_DIR=$LIBPNG_HOME/include -DZLIB_LIBRARY=$ZLIB_HOME/lib/libz.so -DZLIB_INCLUDE_DIR=$ZLIB_HOME/include -DPREFIX=/share/apps/openstructure/1.10/gcc-5.4.0

  4. Compile and install openstructure

    $ make
$ make install

  5. Create the corresponding module of Openstructure 1.10.

    $ mkdir /share/apps/modules/openstructure
$ vim /share/apps/modules/openstructure/1.10_gcc-5.4.0

#%Module1.0#####################################################################
##
## modulefile /share/apps/openstructure/1.10/gcc-5.4.0/
##

proc ModulesHelp { } {
     global version modroot
          puts stderr "\t Openstructure 1.10"
}

module-whatis "\n\n\tSets the environment for using Openstructure 1.10 \n"


set     topdir          /share/apps/openstructure/1.10/gcc-5.4.0
set     version         1.10
set     sys             x86_64-redhat-linux

module load cmake/3.7.1
module load boost/1.62.0_gcc-5.4.0_openmpi-1.8.8-x86_64
module load zlib/1.2.11_gcc-5.4.0
module load fftw/3.3.5_gcc-5.4.0_openmpi-1.8.8-x86_64
module load python/2.7.15_miniconda-4.5.4
module load sqlite/3.30.1
module load libtiff/4.1.0_intel-19.0.4
module load libpng/1.6.37
module load eigen/3.3.7_intel-19.0.4

prepend-path PATH                       $topdir/bin
prepend-path PYTHONPATH                 $topdir/lib64/python2.7/site-packages

prepend-path C_INCLUDE_PATH             $topdir/include
prepend-path CXX_INCLUDE_PATH           $topdir/include
prepend-path CPLUS_INCLUDE_PATH         $topdir/include

prepend-path LD_LIBRARY_PATH            $topdir/lib64
prepend-path LIBRARY_PATH               $topdir/lib64
prepend-path LD_RUN_PATH                $topdir/lib64

Authors