#! /bin/bash
## Assumed CENTOS 7 or higher 
## All of the following installations are supposed to be installed in automated mode without the need for manual intervention.

#0. 
testdir='/share/apps/configrepo'

if [ ! -d "$testdir" ] ; then
     echo "$testdir" not found
	 echo "Abort. Please create the $testdir directory and try again"
	 exit 1
else #if needed #also: elif [new condition] 
	 echo "$testdir" found. Proceed.
fi
echo ' ' 
###### END OF PRELIMINARY ################################

#0
###     vmd
	cd /share/apps/configrepo
	wget http://anicca.usm.my/configrepo/howto/customise_centos/vmd/inst_vmd_194.txt
	chmod +x inst_vmd_194.txt
	./inst_vmd_194.txt

#1
## 	Install openmpi using intel compilers, assuming intel compilers have been successfully installed and sourced
	cd /share/apps/configrepo
	wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/intel/auto_source_XE17_sa.txt
	chmod +x auto_source_XE17_sa.txt
	./auto_source_XE17_sa.txt
	wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/openmpi/inst_openmpi_3.1.2i.txt
	chmod +x inst_openmpi_3.1.2i.txt
	./inst_openmpi_3.1.2i.txt
	
#2
## 	Install openmpi using gpu compilers.
	cd /share/apps/configrepo
	wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/openmpi/inst_openmpi_3.1.2g.txt
	chmod +x inst_openmpi_3.1.2g.txt
	./inst_openmpi_3.1.2g.txt

#3
# 	Install openmpi v2.1.1, required by lammps-16Mar18_gnu 
	cd /share/apps/configrepo
	wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/openmpi/inst_openmpi_2.1.1_gnu.txt
	chmod +x inst_openmpi_2.1.1_gnu.txt
	./inst_openmpi_2.1.1_gnu.txt
	

#4  	Install fftw 3.3.6 in /share/apps/fftw-3.3.6/intel using intel compilers
	wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/fftw/inst_fftw336_intel.txt
	chmod +x inst_fftw336_intel.txt
	./inst_fftw336_intel.txt

	
#4.5  	Install fftw 3.3.6 in /share/apps/fftw-3.3.6/gnu using gnu compilers
	wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/fftw/inst_fftw336_gnu.txt
	chmod +x inst_fftw336_gnu.txt
	./inst_fftw336_gnu.txt	


#5. 	Install optimised atlas libraries ver 3.10.2 in /state/partition1/atlas-3-10-2/gnu  #### not in /share/apps #####
	wget http://anicca.usm.my/tlyoon/configrepo/howto/customise_centos/BLAS_and_LAPACK/inst_atlas_worked_sp1
    	chmod +x inst_atlas_worked_sp1
	./inst_atlas_worked_sp1

	
#6 	Install lammps version 16Mar18 using intel compilers in  /share/apps/lammps_16Mar18_intel
    	cd /share/apps/configrepo;
#   	wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/lammps/inst_lammps_intel_16Mar18.txt ;
	wget http://anicca.usm.my/tlyoon/configrepo/howto/customise_centos/lammps/inst_lammps_intel_16Mar18.txt
    	chmod +x inst_lammps_intel_16Mar18.txt
    	./inst_lammps_intel_16Mar18.txt


#7 	Install lammps version 16Mar18 using gnu compilers in /share/apps/lammps_16Mar18_gnu  ### use yummed lapack and blas
    	cd /share/apps/configrepo;
	wget http://anicca.usm.my/tlyoon/configrepo/howto/customise_centos/lammps/inst_lammps_gnu_16Mar18.txt ;
    	chmod +x inst_lammps_gnu_16Mar18.txt
    	./inst_lammps_gnu_16Mar18.txt


#8. 	Install LAMMPS with GPU using GNU compilers (to be installed in /state/partition1). Auto process, may need no manual response.
	# Use tunned atlas library in /state/partition1
	cd /share/apps/configrepo
	wget http://anicca.usm.my/configrepo/howto/customise_centos/lammps/inst_lammps_gnu_16Mar18_sp1.txt
	chmod +x inst_lammps_gnu_16Mar18_sp1.txt
	./inst_lammps_gnu_16Mar18_sp1.txt	
	
	
#9. 	Install LAMMPS with intel compilers (to be installed in /state/partition1). Auto process, may need no manual response.
	# Use intel library in /opt/intel
	cd /share/apps/configrepo
	wget http://anicca.usm.my/configrepo/howto/customise_centos/lammps/inst_lammps_intel_16Mar18_sp1.txt
	chmod +x inst_lammps_intel_16Mar18_sp1.txt
	./inst_lammps_intel_16Mar18_sp1.txt

	
#10. 	Install qe-6.3 (using intel compiler)
    	cd /share/apps/configrepo;
    	wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/qe/inst_qe.6.3.txt
    	chmod +x inst_qe.6.3.txt
    	./inst_qe.6.3.txt


#11. 	Install VASP

#12. 	Install PBS

#13.	Install USPEX

#14. 	Install ASE	
	cd /share/apps/configrepo
	wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/inst_ase.txt
	chmod +x inst_ase.txt
	./inst_ase.txt

#15.	Install dftb+ (version 1.3.0)
        cd /share/apps/configrepo; wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/inst_dftb+; sh inst_dftb+

#16. 	Install netcdf version 4.4.2
        cd /share/apps/configrepo; wget http://anicca.usm.my/tlyoon/configrepo/howto/customise_centos/netcdf/inst_netcdf-fortran-4.4.2.txt
      	sh inst_netcdf-fortran-4.4.2.txt

#17. 	Install netcdf version 4.3.2
        cd /share/apps/configrepo; wget http://anicca.usm.my/tlyoon/configrepo/howto/customise_centos/netcdf/inst_netcdf-fortran-4.3.2.txt
	sh inst_netcdf-fortran-4.3.2.txt
	  
#18. 	Install abinit 7.6.4
        cd /share/apps/configrepo; wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/inst_abinit_7.6.4; sh inst_abinit_7.6.4

#19.	Install ptmbhga
	cd /share/apps/configrepo; wget https://staffusm-my.sharepoint.com/personal/tlyoon_usm_my/Documents/Downloads/ptmbhga_v2.1.tar ; mv ptmbhga_v2.1.tar ../ ; mkdir ptmbhga
	cd ptmbhga; mv ../ptmbhga_v2.1.tar . ; tar -zxvf ptmbhga_v2.1.tgz ; cd template; ./config.make; cd ../VER2.1/; make

#20.	Install pev6.0 ## Note that pev6.0 is equivalent to p0 ###
	cd /share/apps; scp root@comsics.usm.my:/share/apps/pe/VER6.0.tar.gz . ; mkdir pe; cd pe; mv ../VER6.0.tar.gz . ; tar -zxvf VER6.0.tar.gz; cd VER6.0/ ; 
	make -f Makefile.centos7 ; ln -s /share/apps/pe/VER6.0/pev6.0 /share/apps/local/bin ; ./config.make


############# optional installation ########################
## this may not work ####
#19   
##  install tensorflow-gpu from nvdia portal (for centos 7 version) using cuDNN v7.5.0.56 Library for Linux (as of 20 Apr 2019) for cuda driver version 10.1 for CentOS from  https://developer.nvidia.com/compute/machine-learning/cudnn/secure/v7.5.0.56/prod/10.1_20190225/cudnn-10.1-linux-x64-v7.5.0.56.tgz
#    Installation proven to work in jaws (CentOS 7.5), with cuda driver version 10.1, GPU GTX 750i

        cd /share/apps/configrepo
        wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/inst_tensorflow-gpu-centos.txt
        chmod +inst_tensorflow-gpu-centos.txt
        ./inst_tensorflow-gpu-centos.txt


## this may not work ####
#11 	install qe-6.1-gpu (this script worked once but after the pgi 2018 licencse experied, it failed to install.
## 	Mandatory requirement: 1. cuda-9.2 is required for qe-6.1-gpu. 2. pgi-2018 compiler is installed in /share/apps/pgi/2018
## 	Assumed cuda-9.2 is installed
# 	Install cuda_9.2.148_396.37_linux.run (CUDA driver for CentOS 7, version 9.2). 
# 	Install only the CUDA driver from cuda_9.2.148_396.37_linux.run but not the video driver by following the instruction from 
#       http://anicca.usm.my/configrepo/howto/customise_centos/nvidia_cuda/inst_cuda_9.2.148_396.37_linux.run
# 	Set the CUDA default to CUDA-10 despite CUDA-9.2's presence

	wget http://anicca.usm.my/tlyoon/configrepo/howto/customise_centos/qe/qe-6.1-gpu/qe6.1-gpu-pgi2018/inst_qe-6.1-gpu
	chmod +x inst_qe-6.1-gpu