#! /bin/bash

## execute this script as su. it will automatically install qe-gpu-devel-gpu into the default directory 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:

# Pascal architechture nvidia gpu is present
# cuda-9.2 toolkit and driver is installed. Set the cuda path in ~/.bashrc as
# export PATH=/usr/local/cuda-9.2/bin:$PATH
# export LD_LIBRARY_PATH=/usr/local/cuda-9.2/lib64:$LD_LIBRARY_PATH
# export CUDA_HOME=/usr/local/cuda-9.2
# The folling is the cuda setting in make.inc (to be downloaded from comsics)
# GPU architecture (Kepler: 35, Pascal: 60, Volta: 70 )
# GPU_ARCH=60
# CUDA runtime (Pascal: 8.0, Volta: 9.0) (GTX 1060 is Pascal)
# CUDA_RUNTIME=8.0

# pgi compiler is installed in /share/apps/pgi
# MPIF90         = /share/apps/pgi/linux86-64/2018/mpi/openmpi/bin/mpif90 #mpif90
# MPICC          = /share/apps/pgi/linux86-64/2018/mpi/openmpi/bin/mpicc #mpicc
# CC             = pgcc
# F77            = pgf77
# LD             = /share/apps/pgi/linux86-64/2018/mpi/openmpi/bin/mpif90
# LDFLAGS        = -pgf90libs  -mp -Mcuda=cc$(GPU_ARCH),cuda$(CUDA_RUNTIME) -Mlarge_arrays
# LD_LIBS        = -Mcudalib=cufft,cublas,cusolver $(TOPDIR)/EIGENSOLVER_GPU/lib_eigsolve/lib_eigsolve.a
# MATH_LIBS      = -L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -pgf90libs -lmkl_core -lmkl_pgi_thread


##############################################################################

dir=/share/apps
cd $dir
wget -O qe-gpu-devel-gpu.zip https://codeload.github.com/fspiga/qe-gpu/zip/devel-gpu
unzip qe-gpu-devel-gpu.zip
cd qe-gpu-devel-gpu
rm -rf make.inc
wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/qe/qe-6.1-gpu/make.inc
make all

# after installation, append into ~/.bashrc of a user
# export QE_EXE=/share/apps/qe-gpu-devel-gpu/bin/pw.x