#! /bin/bash

## execute this script as su. it will automatically install qe-6.2 into the default directory dir=$HOME. Modify $dir in case you want to install it into a diffrent path, e.g., dir=/share/apps

## It is a mandatory requirement that the following libraries are already available and located in the specied path, in order for this script to work:
# /share/apps/intel/compilers_and_libraries/linux/mkl/lib/intel64/libfftw3xf_intel.a
# /share/apps/intel/compilers_and_libraries/linux/mkl/lib/intel64
# /share/apps/intel/compilers_and_libraries/linux/mpi/intel64/lib
# /share/apps/intel/compilers_and_libraries/linux/mpi/intel64/include
# mpirun is present

dir=$HOME

cd $dir
wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/qe/qe-6.2.1.tgz
tar -zxvf qe-6.2.1.tgz
cd qe-6.2.1
wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/qe/makefile.inc_qe-6.2.1
cp makefile.inc_qe-6.2.1 makefile.inc
make all

#./configure FFT_LIBS="/share/apps/intel/compilers_and_libraries/linux/mkl/lib/intel64/libfftw3xf_intel.a" LAPACK_LIBS="-L/share/apps/intel/compilers_and_libraries/linux/mkl/lib/intel64 -lmkl_core" LDFLAGS="-g -pthread -L/share/apps/intel/compilers_and_libraries/linux/mpi/intel64/lib" MPI_LIBS="-L/share/apps/intel/compilers_and_libraries/linux/mpi/intel64/lib -lmpi -lmpifort" LAPACK_LIBS="-L/share/apps/intel/compilers_and_libraries/linux/mkl/lib/intel64 -lmkl_core" IFLAGS="-I../FoX/finclude -I../include -I/share/apps/intel/compilers_and_libraries/linux/mpi/intel64/include"