#! /bin/bash

## Install lammps (version xxx)
## Default location is dir=$HOME/ii
## Execute this in $dir/script/
## Assure that python-devel.x86_64 is installed. Check this out by typing 'which python-config'. If it returns /usr/bin/python-config, then it is fine. Else yum install iy python-devel.x86_64 or sudo apt-get -y install python-dev.

## Mandatory requirements:
## $dir/openmpi-1.8.5
## $dir/fftw-3.3.4
## -L/$dir/lib/ -llapack -lblas


export dir=/home/$(whoami)/ii
#export PATH=$dir/python/bin:$PATH

cd $dir
if [ -d $dir/configrepo ]; then
        echo "$dir/configrepo" existed
else
        mkdir $dir/configrepo
fi


####### begin installation ####################################################
cd $dir/
rm -rf lammps_5May15.tgz
wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/lammps/lammps_5May15.tgz
tar -zxvf lammps_5May15.tgz
mv lammps_5May15.tgz configrepo
cd lammps_5May15
mylammpsdir=$(echo $PWD)

# atc #
cd $mylammpsdir/lib
cd atc
rm -f *.a *.o
#mv Makefile.mpic++ Makefile.mpic++.orig
#wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/lammps/Makefile.lammps.installed.atc
#wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/lammps/Makefile.lammps.installed.atc
#rm -rf Makefile.lammps.installed
#cp Makefile.lammps.installed.atc Makefile.lammps.installed
#wget Makefile.mpic++
make -f Makefile.mpic++

cd $mylammpsdir/lib/awpmd
#wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/lammps/Makefile.lammps.installed.awpmd
#rm -rf Makefile.lammps.installed
#cp Makefile.lammps.installed.awpmd Makefile.lammps.installed
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

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

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

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

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

# Now exit /lib 

cd $mylammpsdir/src

make yes-all
make yes-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

rm -rf lmp_gnu
make gnu
ln -s lmp_gnu lmp_ii
ln -s $mylammpsdir/src/lmp_gnu $dir/bin/lmp_ii