Complete installation walk through for Dalton 2013 with GNU and OpenMPI on Ubuntu 12.04 x86_64.

ubuntu-dalton-gnu-openmpi

#!/usr/bin/env bash

# complete installation walk through for Dalton 2013 with GNU and OpenMPI on Ubuntu 12.04 x86_64

# ADAPT: location where we want Dalton installed
#        we assume that the Dalton tarball is in there
DALTON_PATH=$HOME/dalton

# ADAPT: location where we want OpenMPI installed
OPENMPI_PATH=$HOME/openmpi

# set environment variables, this then belongs to .bashrc and/or .bash_profile
# when placing in .bashrc/.bash_profile, replace "$OPENMPI_PATH" with explicit path
export PATH=$OPENMPI_PATH/bin:$PATH
export LD_LIBRARY_PATH=$OPENMPI_PATH/lib:$LD_LIBRARY_PATH

#-------------------------------------------------------------------------------
# everything below this line normally needs no editing

# install compilers
sudo apt-get install gfortran gcc g++

# install math libraries
sudo apt-get install libblas3gf libblas-dev liblapack3gf liblapack-dev

# install cmake
sudo apt-get install cmake

# configure openmpi
cd /tmp
wget http://www.open-mpi.org/software/ompi/v1.8/downloads/openmpi-1.8.1.tar.gz
tar xzf openmpi-1.8.1.tar.gz
cd openmpi-1.8.1
CC=gcc CXX=g++ FC=gfortran ./configure --prefix=$OPENMPI_PATH

# build openmpi, may require sudo
make all install

# extract dalton
cd $DALTON_PATH
tar xvf DALTON*Source.tar.gz
cd DALTON*Source

# configure dalton
./setup --mpi

# build dalton
cd build
make