ERKALE on Ubuntu

This guide will help the user understand how to compile, install, and use ERKALE 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

Requirements

To compile ERKALE, you will need the following software:

• FORTRAN Compiler (gfortran)
• C++ compiler (G++)
• CMake (v2.8.12+)
• HDF5 (v1.8+)
• GNU Scientific Library (GSL - v1.4+)
• libint
• libxc (v2.0+)
• Armadillo
• ATLAS
• Subversion (SVN)

Instructions

Ubuntu 12.04

1. Install the required software.

   sudo apt-get -y install gfortran g++ cmake libhdf5-serial-dev libgsl0-dev libatlas-base-dev subversion autoconf libtool

2. Create the directories and download the latest version of the compile script.

   mkdir ${HOME}/software
   mkdir ${HOME}/software/erkale
   cd ${HOME}/software/erkale
   wget http://erkale.googlecode.com/svn/trunk/compile.sh

3. Modify the compile script

   export CFLAGS="-Wall -O2 -funroll-loops -fPIC -march=native -msse3"
   cmake=0
   hdf5=0
   libint=0
   libxc=0
   libxc 2.2.0
   LIBS=-lm

4. Make the script executable.

   chmod +x ./compile.sh

5. Run the script to begin installation.

   ./compile.sh
6. The script will run, check for any errors, compile the software, and install the binaries in the same download directory.

Ubuntu 14.04

1. Install the required software.

   apt-get -y install gfortran g++ cmake libhdf5-serial-dev libgsl0-dev libint-dev libxc-dev libatlas-base-dev subversion 

2. Create the directories and download the latest version of the compile script.

   mkdir ${HOME}/software
   mkdir ${HOME}/software/erkale
   cd ${HOME}/software/erkale
   wget http://erkale.googlecode.com/svn/trunk/compile.sh

3. Make the script executable.

   chmod +x ./compile.sh

4. Run the script to begin installation.

   ./compile.sh
5. The script will run, check for any errors, compile the software, and install the binaries in the same download directory.

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