#! /bin/bash

#########################################################################################################################
## Name of this file. fn must be in the same name as this file, without the .ii.txt suffix.
fn=lammps_5May15
#########################################################################################################################


#########################################################################################################################
## A. Initialisation
#########################################################################################################################
dir=$HOME/ii
export dir=$dir

## mkdir ##
if [ ! -d $dir ];then
mkdir $dir
else
echo $dir existed. Not making one.
fi
if [ ! -d $dir/script ];then
mkdir $dir/script
else
echo $dir/script existed. Not making one.
fi
if [ ! -d $dir/include ];then
mkdir $dir/include
else
echo $dir/include existed. Not making one.
fi
if [ ! -d $dir/lib ];then
mkdir $dir/lib
else
echo $dir/lib existed. Not making one.
fi
if [ ! -d $dir/configrepo ];then
mkdir $dir/configrepo
else
echo $dir/configrepo existed. Not making one.
fi
if [ ! -d $dir/bin ];then
mkdir $dir/bin
else
echo $dir/bin existed. Not making one.
fi

rm -rf $dir/script/$fn.lib
rm -rf $dir/script/"$fn"var.txt
rm -rf $dir/script/$fn.log

echo 'export LD_LIBRARY_PATH='$dir/lib':$LD_LIBRARY_PATH' >> $dir/script/"$fn"var.txt
echo 'export PATH='$dir/bin':$PATH' >> $dir/script/"$fn"var.txt
echo ' '
#########################################################################################################################
## End of A. Initialisation
#########################################################################################################################


#########################################################################################################################
## B. Check system prerequisites
#########################################################################################################################
declare -a ps=(make gcc g++ gfortran)
for i in ${ps[@]}; do
	str=$(which $i)
	if [ ! "$str" ];then
		echo $i NOT found. Please install $i manually as root or sudo, then retry running this script. >> $dir/script/$fn.log
	else 
		echo $i found. >> $dir/script/$fn.log
	fi
done

if grep -q 'NOT' "$dir/script/$fn.log";
then
	echo 'System prerequisites NOT met. To abort.' >> $dir/script/$fn.log
	cat $dir/script/$fn.log
	exit
else
    echo 'System prerequisites met. To continue.' >> $dir/script/$fn.log
#	cat $dir/script/$fn.log
fi
echo ' '
#########################################################################################################################
## End of B. Check system prerequisites
#########################################################################################################################


#########################################################################################################################
## C. Check and install prerequisite libraries if not existed
#########################################################################################################################

## &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& ##
## 1. blas-3.7.0
####
libname2install=blas-3.7.0
libfile2check=libblas.a
####
checklib=$dir/lib/$libfile2check
echo $checklib >> $dir/script/$fn.lib
if [ -f $checklib ];then
	echo $checklib found. Not to install them.
else
	echo $checklib NOT found. To install them.
	echo To install $checklib >> $dir/script/$fn.log
	cd $dir/configrepo
	rm -rf $libname2install.tgz
	wget http://www.netlib.org/blas/blas-3.7.0.tgz
	tar -xzvf $libname2install.tgz
	cd BLAS-3.7.0
	gfortran -c -O3 *.f  
	ar rv libblas.a *.o
	cp $dir/configrepo/BLAS-3.7.0/libblas.a $dir/lib/
fi
source $dir/script/"$fn"var.txt
## &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& ##

## &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& ##
## 2. lapack-3.7.0
####                          
libname2install=lapack-3.7.0
libfile2check=liblapack.a
####
checklib=$dir/lib/$libfile2check
echo $checklib >> $dir/script/$fn.lib
if [ -f $checklib ];then
	echo $checklib found. Not to install them.
else
	echo $checklib NOT found. To install them.
	echo To install $checklib >> $dir/script/$fn.log
	cd $dir/configrepo
	rm -rf $libname2install.tgz
	wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/BLAS_and_LAPACK/lapack-3.7.0.tgz 
	tar -xzvf $libname2install.tgz
	cd $libname2install
	which g77 || sed -i -e 's/g77/gfortran/' make.inc 
	ulimit -s unlimited
	make tmglib blaslib cblaslib lapack_install lapacklib -j 4 
	#make lapack_testing  ## optional
	## cd TESTING; make  ### execute this line if want to perform testing on the lapack library installed.
	cp $dir/configrepo/lapack-3.7.0/*.a $dir/lib/
fi
source $dir/script/"$fn"var.txt
## &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& ##


## &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& ##
## 3. openmpi-2.1.1
####
libname2install=openmpi-2.1.1
libfile2check=libmpi.so
####
checklib=$dir/$libname2install/lib/$libfile2check
echo $checklib >> $dir/script/$fn.lib
if [ -f $checklib ];then
	echo $checklib found. Not to install them.
else
	echo $checklib NOT found. To install them.
	echo To install $checklib >> $dir/script/$fn.log
	cd $dir/configrepo
	rm -rf $libname2install.tgz
	wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/openmpi/openmpi-2.1.1.tgz
	tar -zxvf $libname2install.tgz
	cd $libname2install
	./configure --prefix=$dir/$libname2install --disable-dlopen
	make 
	make install 
fi
echo 'export LD_LIBRARY_PATH='$dir/$libname2install/lib':$LD_LIBRARY_PATH' >> $dir/script/"$fn"var.txt
echo 'export PATH='$dir/$libname2install/bin':$PATH' >> $dir/script/"$fn"var.txt
source $dir/script/"$fn"var.txt
## &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& ##

## &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& ##
## 4. fftw-3.3.6
####
libname2install=fftw-3.3.6
libfile2check=libfftw3.a
####
checklib=$dir/$libname2install/lib/$libfile2check
echo $checklib >> $dir/script/$fn.lib
if [ -f $checklib ];then
	echo $checklib found. Not to install them.
else
	echo $checklib NOT found. To install them.
	echo To install $checklib >> $dir/script/$fn.log
	cd $dir/configrepo
	rm -rf libname2install.tgz
	wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/fftw/fftw-3.3.6.tgz
	tar -zxvf fftw-3.3.6.tgz
	cd fftw-3.3.6-pl2
#	export LD_LIBRARY_PATH=/home/tlyoon/ii/openmpi-1.8.5/lib:$LD_LIBRARY_PATH
#	export PATH=/home/tlyoon/ii/openmpi-1.8.5/bin:$PATH
	./configure --prefix=$dir/$libname2install --with-g77-wrappers --enable-mpi --enable-threads --enable-openmp CC="cc" FC="mpif90" 
	make -j 4
	make install
#	make check  # optional 
	#make installcheck # optional 
fi
echo 'export LD_LIBRARY_PATH='$dir/$libname2install/lib':$LD_LIBRARY_PATH' >> $dir/script/"$fn"var.txt
echo 'export PATH='$dir/$libname2install/bin':$PATH' >> $dir/script/"$fn"var.txt
source $dir/script/"$fn"var.txt
## &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& ##

## &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& ##
## 5. python-2.7.13
####
libname2install=python-2.7.13
libfile2check=libpython2.7.a
####
checklib=$dir/$libname2install/lib/$libfile2check
echo $checklib >> $dir/script/$fn.lib
if [ -f $checklib ];then
	echo $checklib found. Not to install them.
else
	echo $checklib NOT found. To install them.
	echo To install $checklib >> $dir/script/$fn.log
	cd $dir/configrepo
	rm -rf Python-2.7.13.tgz
	wget http://www.python.org/ftp/python/2.7.13/Python-2.7.13.tgz
	tar zxfv Python-2.7.13.tgz
	find $dir/configrepo -type d | xargs chmod 0755
	cd Python-2.7.13
	./configure --prefix=$dir/python-2.7.13
	make
	make install
fi
echo 'export LD_LIBRARY_PATH='$dir/$libname2install/lib':$LD_LIBRARY_PATH' >> $dir/script/"$fn"var.txt
echo 'export PATH='$dir/$libname2install/bin':$PATH' >> $dir/script/"$fn"var.txt
source $dir/script/"$fn"var.txt
## &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& ##

#########################################################################################################################
## End of C. Check and install prerequisite libraries if not existed
#########################################################################################################################


#########################################################################################################################
#### D. Determine whether any 'NOT' keyword appears in $dir/script/$fn.log ##########
#########################################################################################################################
## echo $dir/ii/lib/gnuplot.a >> $dir/script/$fn.lib  ## for trouble shooting

for i in $(cat $dir/script/$fn.lib)
do
if [ -f $i ]; then
	echo $i found >> $dir/script/$fn.log
	else
	echo $i NOT found >> $dir/script/$fn.log
fi
done
echo ' '
#########################################################################################################################
#### D. Determine whether any 'NOT' keyword appears in  $dir/script/$fn.log ##########
#########################################################################################################################


#########################################################################################################################
## E. Install $fn
#########################################################################################################################
if grep -q 'NOT' "$dir/script/$fn.log";
then
	echo 'NOT all prerequisite libraries are found for' $fn. To abort installation. >> $dir/script/$fn.log
	cat $dir/script/$fn.log
	exit
else
	echo 'All prerequisite libraries are found for' $fn. To continue installation. >> $dir/script/$fn.log
	
# &&&&&&&&&&& Add a line of 'source '$dir/script/"$fn"var.txt in $HOME/.bashrc for $USER &&&&&&&&&&&&&& #
	if grep -q 'source '$dir/script/"$fn"var.txt "$HOME/.bashrc"; 
	then
		echo 'source '$dir/script/"$fn"var.txt already added to $HOME/.bashrc >> $dir/script/$fn.log
		echo 'source '$dir/script/"$fn"var.txt already added to $HOME/.bashrc 
	else
		echo source $dir/script/"$fn"var.txt has not been added to $HOME/.bashrc. To add it now. >> $dir/script/$fn.log
		echo source $dir/script/"$fn"var.txt has not been added to $HOME/.bashrc. To add it now. 
		echo '## Line added by ii ' >> $HOME/.bashrc
		echo 'source '$dir/script/"$fn"var.txt >> $HOME/.bashrc
	fi
# &&&&&&&&&&& end of Add a line of 'source '$dir/script/"$fn"var.txt in $HOME/.bashrc for $USER &&&&&&&&&&&&&& #
	
#****************** begin installation of fn ****************************************************************************
	cd $dir/configrepo
	if [ -f "$fn".tgz ];then
		filesize=$(ls -la "$fn".tgz | awk '{print $5}')
		if [ $filesize == 25382622 ]; then   #### provide the original file size of $fn.tgz 
			echo "$fn".tgz is present and file size tallies in $dir/configrepo. Proceed without downloading. >> $dir/script/$fn.log
			cat $dir/script/$fn.log
		else
			echo "$fn".tgz is present but file size fails to tally in $dir/configrepo. Proceed with downloading. >> $dir/script/$fn.log
			cat $dir/script/$fn.log
			rm -rf "$fn".tgz
			wget http://comsics.usm.my/tlyoon/configrepo/howto/ii/lammps_5May15.tgz
		fi
	else
		echo "$fn".tgz is absent in $dir/configrepo. Proceed with downloading. >> $dir/script/$fn.log
		cat $dir/script/$fn.log
		rm -rf "$fn".tgz
		wget http://comsics.usm.my/tlyoon/configrepo/howto/ii/lammps_5May15.tgz
	fi
		
	cd $dir
	rm -rf "$fn"
	tar -zxvf configrepo/"$fn".tgz
	cd "$fn"
	mylammpsdir=$(echo $PWD)
	
	# atc #
	cd $mylammpsdir/lib
	cd atc
	rm -f *.a *.o
	make -f Makefile.mpic++
	
	# awpmd #
	cd $mylammpsdir/lib/awpmd
	make -f Makefile.mpicc
	
	# linalg #
	cd $mylammpsdir/lib/linalg
	rm -f *.a *.o
	make -f Makefile.gfortran

	# gpu ## Make only if NVIDIA CUDA is available on the machine 
	cd $mylammpsdir/lib
	if [ -d "$mylammpsdir/lib/gpu" ];then
		cd gpu
		echo 'I am in gpu/'
		str=$(which nvcc)
		if [ ! "$str" ];then
			echo 'make no gpu'
			echo str= $str
		else
			echo 'make gpu'
			rm -f *.a *.o
			make -f Makefile.linux.double
		fi
	fi

	# cuda ## Make only if NVIDIA CUDA is available on the machine 
	cd $mylammpsdir/lib
	if [ -d "$mylammpsdir/lib/cuda" ];then
		cd gpu
		echo 'I am in cuda/'
		str=$(which nvcc)
		if [ ! "$str" ];then
			echo 'make no cuda'
			echo str= $str
		else
			echo 'make cuda'
			rm -f *.a *.o
			make 
		fi
	fi

	# meam #
	cd $mylammpsdir/lib
	cd meam
	rm -f *.a *.o
	make -f Makefile.gfortran

	# poems #
	cd $mylammpsdir/lib
	cd poems
	rm -f *.a *.o
	make -f Makefile.g++

	# reax #
	cd $mylammpsdir/lib/reax
	rm -f *.a *.o
	make -f Makefile.gfortran

	# qmmm #
	cd $mylammpsdir/lib/qmmm
	rm -f *.a *.o
	make -f Makefile.gfortran

	# colvars #
	cd $mylammpsdir/lib/colvars
	rm -f *.a *.o
	make -f Makefile.g++

	# voronoi #
#	cd $mylammpsdir/lib/voronoi
#	rm -rf includelink liblink
#	python install.py -d ~/ii/configrepo/voronoi-build -g -b -i ~/ii/voronoi
#	rm -rf includelink
#	ln -s $dir/voronoi/include/voro++ includelink

	cd $mylammpsdir/src
	make clean-gnu
	make yes-all
	make no-voronoi
	make no-kim
	make no-user-quip
	make no-kokkos

	# gpu ## Make only if NVIDIA CUDA is available on the machine 
	if [ -d "$mylammpsdir/lib/gpu" ];then
		str=$(which nvcc)
		if [ ! "$str" ];then
			make no-gpu
		else
		make yes-gpu
		fi
	fi

	# cuda ## Make only if NVIDIA CUDA is available on the machine 
	if [ -d "$mylammpsdir/lib/cuda" ];then
		str=$(which nvcc)
		if [ ! "$str" ];then
			make no-user-cuda
		else
			make yes-user-cuda
		fi
	fi

make no-user-cuda
make no-gpu 

	rm -rf lmp_gnu
	make gnu
	
	if [ -f lmp_gnu ];then
		rm -rf lmp_ii
		ln -s lmp_gnu lmp_ii
		ln -s lmp_gnu lmp_ggpu
		rm -rf $dir/bin/lmp_ii
		ln -s $mylammpsdir/src/lmp_ii $dir/bin/	
		rm -rf $dir/bin/lmp_ggpu
		ln -s $mylammpsdir/src/lmp_ggpu $dir/bin/
		echo intstant installation for $fn completed. >> $dir/script/$fn.log
		echo instant installation for $fn completed
	else
		echo lmp_gnu not found. intstant installation for $fn failed. >> $dir/script/$fn.log
		echo lmp_gnu not found. intstant installation for $fn failed.
	fi
#****************** end installation of fn ****************************************************************************
fi
#########################################################################################################################
## end of E. Install fn
#########################################################################################################################