#! /bin/bash

## execute this script as su. it will automatically install qe-6.3 into the default directory dir=$HOME. Modify $dir in case you want to install it into a diffrent path, e.g., dir=/share/apps
# set 
## 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
# /share/apps/intel/compilers_and_libraries/linux/bin/intel64/    ### where icc and ifort are sitting
# /share/apps/intel/compilers_and_libraries/linux/mpi/intel64/bin/  ### where mpif90 is sitting

dir=/share/apps
cd $dir
wget https://github.com/QEF/q-e/releases/download/qe-6.3/qe-6.3.tar.gz
tar -zxvf qe-6.3.tar.gz
cd qe-6.3

./configure MPIF90=/opt/intel/compilers_and_libraries/linux/mpi/intel64/bin/mpif90 F90=/opt/intel/compilers_and_libraries/linux/bin/intel64/ifort CC=/opt/intel/compilers_and_libraries/linux/bin/intel64/icc IFLAGS="-I../include -I/usr/local/cuda/include -I/share/apps/intel/compilers_and_libraries/linux/mpi/intel64/include -I/share/apps/intel/compilers_and_libraries/linux/mkl/include/fftw -I${MKLROOT}/include/intel64/ilp64 -I${MKLROOT}/include" 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 ${MKLROOT}/lib/intel64/libmkl_lapack95_ilp64.a -lmkl_core -L/opt/intel/lib/intel64 -limf -lsvml -lintlc"  FFT_LIBS="/share/apps/intel/compilers_and_libraries/linux/mkl/lib/intel64/libfftw3xf_intel.a" BLAS_LIBS="-L/share/apps/intel/compilers_and_libraries/linux/mpi/intel64/lib ${MKLROOT}/lib/intel64/libmkl_blas95_ilp64.a -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_cdft_core.a ${MKLROOT}/lib/intel64/libmkl_intel_ilp64.a ${MKLROOT}/lib/intel64/libmkl_intel_thread.a ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_ilp64.a -Wl,--end-group -liomp5 -lpthread -lm -ldl" SCALAPCK_LIBS="-L/share/apps/intel/compilers_and_libraries/linux/mpi/intel64/lib ${MKLROOT}/lib/intel64/libmkl_scalapack_ilp64.a -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_cdft_core.a ${MKLROOT}/lib/intel64/libmkl_intel_ilp64.a ${MKLROOT}/lib/intel64/libmkl_intel_thread.a ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_ilp64.a -Wl,--end-group -liomp5 -lpthread -lm -ldl" GPU_ARCH="60" CUDA_RUNTIME="8.0" 

## modify make.inc to include  GPU_ARCH="60" CUDA_RUNTIME="8.0" manually if GTX 1060 cards are used

make all