#! /bin/bash

# Intallation script for parallelised abinit in an CENTOS system
# Run this script as root to install dftb+4732 in /share/apps/dftb+


############################################################
# mandatory requirement: 
# CC=/share/apps/openmpi-1.8.5/gcc/bin/mpicc 
# CXX=/share/apps/openmpi-1.8.5/gcc/bin/mpic++
# FC=/share/apps/openmpi-1.8.5/gcc/bin/mpif90
# fftw3 in /share/apps/fftw-3.3.4/gnu
# netcdf and etsf already installed in /share/apps/netcdf/4.3.3.1/ and /share/apps/etsf_io/1.0.4/gnu/ (nstall netcdf using the script inst_netcdfxxx from http://www2.fizik.usm.my/configrepo/howto/customise_centos/netcdf/
# Install etsf using the script http://www2.fizik.usm.my/configrepo/howto/customise_centos/etsf/inst_etsf_104_gnu)
# atlas lib in /share/apps/atlas-3-10-2/gnu/
# libscalapack.a in /share/apps/atlas-3-10-2/gnu/lib
# libxc in /share/apps/libxc-2.1.2
### scalapack, bigdft, libxc, wannier90, gsl, atompaw 


cd /share/apps/configrepo
mkdir dftb+4732-build
cd dftb+4732-build
wget http://www2.fizik.usm.my/configrepo/howto/dftb+/dftb+mpi-negf.r4732-src.tar.xz
tar xvf  dftb+mpi-negf.r4732-src.tar.xz
mv dftb+mpi-negf.r4732-src.tar.xz /share/apps/configrepo
cd dftb+mpi-negf.r4732/src

CC=/share/apps/openmpi-1.8.5/gcc/bin/mpicc 
CXX=/share/apps/openmpi-1.8.5/gcc/bin/mpic++
FC=/share/apps/openmpi-1.8.5/gcc/bin/mpif90
F77=/share/apps/openmpi-1.8.5/gcc/bin/mpif77

./configure CC=$CC CXX=$CXX FC=$FC F77=$F77 --prefix=/share/apps/bigdft/1.7.1 --enable-dgemmsy --with-etsf-io --with-etsf-io-path="/share/apps/etsf_io/1.0.4" --with-netcdf-path=/share/apps/netcdf/4.3.3.1 --with-ext-linalg-path="-L/share/apps/atlas-3-10-2/gnu/lib" --with-ext-linalg="-lscalapack -llapack -lf77blas -lcblas -latlas" CPPFLAGS="-I/share/apps/atlas-3-10-2/gnu/include -I/share/apps/atlas-3-10-2/gnu/include/atlas" --with-etsf-io-path="-L/share/apps/etsf_io/1.0.4/lib -I/share/apps/etsf_io/1.0.4/gnu/include/gcc" --with-libxc-libs="-L/share/apps/libxc-2.1.2/lib -lxc" --with-libxc-incs="-I/share/apps/libxc-2.1.2/include" 

#--with-archives --with-archives-path=/share/apps/estools/libarchive/3.1.2 


make 
make install