#! /bin/bash

# Run this script anywhere to install dftp+ automatically in /share/apps/dftb+. Need to run this script as su.

# Proven to work on Rocks Linux 5.4

#Prerequisite: 

#Intel ifort and mkl library has to be installed first. They are assumed to be installed in /share/apps/intel/Compiler/11.1/072/

#To install intel ifort and mkl library 11.1.072, run the script http://www2.fizik.usm.my/configrepo/howto/instalintel.sh, http://www2.fizik.usm.my/configrepo/howto/instalintel.sh2. 

# While installation, it may complain of not finding libstdc++.so.5. It can be solved by yum install compat-libstdc++-33.x86_64. Reference: http://stackoverflow.com/questions/3731384/libstdc-so-5-cannot-open-shared-object-file-but-library-is-installed-and-up



mkdir /share/apps/dftb+
cd  /share/apps/dftb+
wget http://www2.fizik.usm.my/configrepo/howto/dftb+/dftbp_snapshot-081217_autotest.tar.gz
wget http://www2.fizik.usm.my/configrepo/howto/dftb+/dftbp_snapshot-081217_src.tar.gz
tar -xzvf dftbp_snapshot-081217_autotest.tar.gz 
tar -xzvf dftbp_snapshot-081217_src.tar.gz

wget http://www2.fizik.usm.my/configrepo/howto/dftb+/manual.pdf
wget http://www2.fizik.usm.my/configrepo/howto/dftb+/band_struct.tar.gz
wget http://www2.fizik.usm.my/configrepo/howto/dftb+/first_calc.tar.gz
tar xvfz band_struct.tar.gz
tar xvfz first_calc.tar.gz

# Rename autotest folder and move all SK files into /autotest/slako. Unzip these SK files here. 

mv dftb+_snapshot-081217_autotest autotest
cd autotest/slako 
wget http://www2.fizik.usm.my/configrepo/howto/dftb+/SKFiles/hyb-0-1.tar.gz
wget http://www2.fizik.usm.my/configrepo/howto/dftb+/SKFiles/mio-0-1.tar.gz
wget http://www2.fizik.usm.my/configrepo/howto/dftb+/SKFiles/pbc-0-1.tar.gz
wget http://www2.fizik.usm.my/configrepo/howto/dftb+/SKFiles/rare-0-1.tgz
wget http://www2.fizik.usm.my/configrepo/howto/dftb+/SKFiles/matsci-0-1.tar.gz
wget http://www2.fizik.usm.my/configrepo/howto/dftb+/SKFiles/trans3d-0-1.tar.gz
wget http://www2.fizik.usm.my/configrepo/howto/dftb+/SKFiles/pbc-0-2.tgz
wget http://www2.fizik.usm.my/configrepo/howto/dftb+/SKFiles/znorg-0-1.tar.gz

rm index.*
tar xvfz hyb-0-1.tar.gz 
tar xvfz mio-0-1.tar.gz 
tar xvfz pbc-0-1.tar.gz 
tar xvfz rare-0-1.tgz 
tar xvfz matsci-0-1.tar.gz 
tar xvfz trans3d-0-1.tar.gz 
tar xvfz pbc-0-2.tgz 
tar xvfz znorg-0-1.tar.gz
rm *.tar.gz *tgz *.tar.gz.* *tgz.*

cd /share/apps/dftb+/dftb+_snapshot-081217_src
wget http://www2.fizik.usm.my/configrepo/howto/dftb+/Makefile.user.worked.sa
cp Makefile.user.worked.sa Makefile.user

cd /share/apps/dftb+/dftb+_snapshot-081217_src/prg_dftb
make distclean
make

mkdir /share/apps/local/bin
cd /share/apps/local/bin
ln -s /share/apps/dftb+/dftb+_snapshot-081217_src/prg_dftb/_obj_i686-linux-ifort/dftb+ .

echo 'export PATH=/share/apps/local/bin:$PATH' >> /root/.bashrc

cd /share/apps/dftb+/dftb+_snapshot-081217_src/prg_dftb
make test


# remember to add the /share/apps/local/bin path in .bashrc of any user who wishes to use the executable dftb+
# export PATH=/share/apps/local/bin:$PATH

# make test may not work if the path to executable dftb+ is not linked. If this happens, try to link dfbt+ by properly defining the PATH, then cd /share/apps/dftb+/dftb+_snapshot-081217_src/prg_dftb and make test again.