Dalton on Ubuntu

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

• Fortran compiler (gfortran)
• C compiler (gcc)
• C++ compiler (g++)
• CMake
• MPI
• LAPACK
• BLAS

Instructions

Ubuntu 12.04 (64 bit)

1. Install the required packages:

   sudo apt-get install cmake g++ gfortran libmpich2-dev liblapack-dev libblas-dev

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

   mkdir ${HOME}/software
   mkdir ${HOME}/software/dalton
   mkdir ${HOME}/software/dalton/scratch
   cd ${HOME}/software/dalton
   wget --user=USERNAME --password=PASSWORD http://daltonprogram.org/dalton2013_download/DALTON-2013.3-Source.tar.gz
   tar -xvzf DALTON-2013.3-Source.tar.gz
   cd DALTON-2013.X-Source 

3. Compile, test, and run Dalton.

   export DALTON_TMPDIR=${HOME}/software/dalton/scratch
   export DALTON_NUM_MPI_PROCS=4
   ./setup --mpi --omp --prefix=${HOME}/software/dalton/ --blas=/usr/lib/libblas.so --lapack=/usr/lib/liblapack.so
   cd build
   make -j4
   ctest -j4
   make install 

Ubuntu 14.04 (64 bit)

1. Install the required packages:

   sudo apt-get install cmake g++ gfortran libmpich2-dev liblapack-dev libblas-dev

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

   mkdir ${HOME}/software
   mkdir ${HOME}/software/dalton
   mkdir ${HOME}/software/dalton/scratch
   cd ${HOME}/software/dalton
   wget --user=USERNAME --password=PASSWORD http://daltonprogram.org/dalton2013_download/DALTON-2013.3-Source.tar.gz
   tar -xvzf DALTON-2013.3-Source.tar.gz
   cd DALTON-2013.X-Source 

3. Compile, test, and run Dalton.

   export DALTON_TMPDIR=${HOME}/software/dalton/scratch
   export DALTON_NUM_MPI_PROCS=4
   ./setup --mpi --omp --prefix=${HOME}/software/dalton/ --blas=/usr/lib/libblas.so --lapack=/usr/lib/liblapack.so
   cd build
   make -j4
   ctest -j4
   make install 

Related articles

Ubuntu 12.04 compile notes: https://gist.github.com/rbast/421fd146d8985cb2bddc

Failed test notes: http://daltonprogram.org/forum/viewtopic.php?f=10&t=78

Math library setup: http://daltonprogram.org/installation/2013/math.html

Environmental variables setup: http://daltonprogram.org/installation/2013/testing.html