Octopus on Ubuntu

This guide will help the user understand how to compile, install, and use Octopus on their own Ubuntu workstation. If you are using another platform, please refer to the appropriate documentation or contact Benjamin Alldritt for assistance.

Step-by-step guide

To compile Octopus, you will need the following software:

• FORTRAN compiler (gfortran)
• C compiler (gcc)
• C++ compiler (g++)
• MPI
• LAPACK
• BLAS
• FFTW
• GSL
• NetCDF
• ETSF-IO
• Libxc
• Sparskit

Ubuntu 12.04 (64 bit)

1. Install the required packages:

   sudo apt-get install gfortran g++ libfftw3-dev libblas-dev liblapack-dev libmpich2-dev libgsl0-dev libnetcdf-dev libetsf-io-dev libsparskit-dev

2. Download the latest version of the Octopus source code and unpack into a new directory.

   mkdir ${HOME}/software
   mkdir ${HOME}/software/octopus
   cd ${HOME}/software/octopus
   wget octopus-4.1.2.tar.gz http://www.tddft.org/programs/octopus/download/4.1.2/octopus-4.1.2.tar.gz
   tar -xvzf octopus-4.1.2.tar.gz

3. Download the latest version of the Libxc source code and unpack into a new directory.

   mkdir ${HOME}/software/libxc
   cd ${HOME}/software/libxc
   wget libxc-2.0.3.tar.gz http://www.tddft.org/programs/octopus/download/libxc/libxc-2.0.3.tar.gz
   tar -xvzf libxc-2.0.3.tar.gz
   cd libxc-2.0.3

4. Configure, build, and install Libxc.

   ./configure --prefix=${HOME}/software/libxc
   make 
   make install 

5. Compile, test, and run Octopus.

   cd ${HOME}/software/octopus/octopus-4.1.2
   ./configure --prefix=${HOME}/software/octopus --enable-mpi --enable-openmp --with-libxc-prefix=${HOME}/software/libxc --with-libxc-include=${HOME}/software/libxc/include
   make
   make install

Ubuntu 14.04 (64 bit)

1. Install the required packages:

   sudo apt-get install gfortran g++ libfftw3-dev libblas-dev liblapack-dev libmpich2-dev libgsl0-dev libsparskit-dev libxc-dev

2. Download the latest version of the Octopus source code and unpack into a new directory.

   mkdir ${HOME}/software
   mkdir ${HOME}/software/octopus
   cd ${HOME}/software/octopus
   wget octopus-4.1.2.tar.gz http://www.tddft.org/programs/octopus/download/4.1.2/octopus-4.1.2.tar.gz
   tar -xvzf octopus-4.1.2.tar.gz
   cd ${HOME}/software/octopus/octopus-4.1.2 

3. Remove preprocessor flag that prevents compiling (fixed in SVN version of Octopus)

   find ./ -type f -exec sed -i 's/-C -ansi/-ansi/g' {} \;

4. Fix print statement that prevents compiling (fixed in SVN version of Octopus)

   find ./external_libs/metis-4.0/util.c -type f -exec sed -i 's/stdout, out2/stdout, "%s", out2/g' {} \;

5. Compile, test, and run Octopus.

   ./configure --prefix=${HOME}/software/octopus --enable-mpi --enable-openmp
   make
   make install

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