Exciting on Ubuntu

This guide will help the user understand how to compile, install, and use Exciting 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 Exciting, you will need the following software:

Requirements

• FORTRAN compiler (gfortran)
• C compiler (gcc)
• MPI
• LAPACK
• BLAS
• Python
• Matplotlib
• Gnuplot
• XSLT processor

Instructions

Ubuntu 12.04

1. Install the required packages:

   sudo apt-get install gfortran libmpich2-dev python python-matplotlib gnuplot xsltproc libblas-dev liblapack-dev

2. Modify .bashrc in the user's /home directory and append the following:

   #=====================================================================================
   # The following shell variables are needed for executing scripts in exciting tutorials
   #
   export EXCITINGROOT=/home/software/exciting-tutorial/exciting
   export EXCITINGBIN=$EXCITINGROOT/bin
   export EXCITINGRUNDIR=
   export EXCITINGSCRIPTS=$EXCITINGROOT/tools
   export EXCITINGATAT=$EXCITINGSCRIPTS/ATAT@exciting
   export EXCITINGASE=$EXCITINGSCRIPTS/ase
   export EXCITINGSTM=$EXCITINGSCRIPTS/stm
   export EXCITINGVISUAL=$EXCITINGROOT/xml/visualizationtemplates
   export ATATROOT=$EXCITINGSCRIPTS/atat
   #-------------------------------------------------------------------------------------
   export TIMEFORMAT="   Elapsed time = %0lR"
   #-------------------------------------------------------------------------------------
   export PYTHONPATH=$PYTHONPATH:$EXCITINGASE:$EXCITINGSTM
   export PATH=$PATH:$EXCITINGSCRIPTS:$EXCITINGBIN
   export PATH=$PATH:$EXCITINGATAT:$EXCITINGATAT/bin:$EXCITINGASE/tools:$EXCITINGSTM
   #=====================================================================================
   

3. Restart your bash terminal or open a new terminal.

4. Download the latest version of the Exciting source code and unpack into a new directory.

   mkdir ${HOME}/software/exciting-tutorial
   cd ${HOME}/software/exciting-tutorial
   wget http://exciting.wdfiles.com/local--files/beryllium/exciting.beryllium.tar.gz
   tar -xzvf exciting.beryllium.tar.gz
   cd exciting.beryllium

5. Compile Exciting.

   make
    
   Compiler: select "6"
   MPI: type "yes"
   SMP: type "yes"

6. Check if Exciting compiled correctly.

   ./bin/excitingmpi

Ubuntu 14.04

1. Install the required packages:

   sudo apt-get install gfortran libmpich2-dev python python-matplotlib gnuplot xsltproc libblas-dev liblapack-dev

2. Modify .bashrc in the user's /home directory and append the following:

   #=====================================================================================
   # The following shell variables are needed for executing scripts in exciting tutorials
   #
   export EXCITINGROOT=/home/software/exciting-tutorial/exciting
   export EXCITINGBIN=$EXCITINGROOT/bin
   export EXCITINGRUNDIR=
   export EXCITINGSCRIPTS=$EXCITINGROOT/tools
   export EXCITINGATAT=$EXCITINGSCRIPTS/ATAT@exciting
   export EXCITINGASE=$EXCITINGSCRIPTS/ase
   export EXCITINGSTM=$EXCITINGSCRIPTS/stm
   export EXCITINGVISUAL=$EXCITINGROOT/xml/visualizationtemplates
   export ATATROOT=$EXCITINGSCRIPTS/atat
   #-------------------------------------------------------------------------------------
   export TIMEFORMAT="   Elapsed time = %0lR"
   #-------------------------------------------------------------------------------------
   export PYTHONPATH=$PYTHONPATH:$EXCITINGASE:$EXCITINGSTM
   export PATH=$PATH:$EXCITINGSCRIPTS:$EXCITINGBIN
   export PATH=$PATH:$EXCITINGATAT:$EXCITINGATAT/bin:$EXCITINGASE/tools:$EXCITINGSTM
   #=====================================================================================
   

3. Restart your bash terminal or open a new terminal.

4. Download the latest version of the Exciting source code and unpack into a new directory.

   mkdir ${HOME}/software/exciting-tutorial
   cd ${HOME}/software/exciting-tutorial
   wget http://exciting.wdfiles.com/local--files/beryllium/exciting.beryllium.tar.gz
   tar -xzvf exciting.beryllium.tar.gz
   cd exciting.beryllium

5. Compile Exciting.

   make
    
   Compiler: select "6"
   MPI: type "yes"
   SMP: type "yes"

6. Check if Exciting compiled correctly.

   ./bin/excitingmpi

Tips & Warnings

• This program takes a significant time to compile (20-30 minutes)
• LAPACK and BLAS local library usage requires modifying the make.inc in the Build directory. Uncomment the appropriate line to reduce the compile time.
• Test 08 passes, but has an output error that the test suite does not understand, most likely due to being created in an older version of Perl. This is being investigated in order to make the testing more consistent.
• Further configuration and make installation flags are being investigated:
  • 64 bit support
  • Locally installed BLAS, LAPACK, FFTW3, LibXC, and other packages

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