configure

#!/bin/bash
#******************************************************************************
#	This code is part of LOWDIN Quantum chemistry package                 
#	
#	this program has been developed under direction of:
#
#	Prof. A REYES' Lab. Universidad Nacional de Colombia
#		http://www.qcc.unal.edu.co
#	Prof. R. FLORES' Lab. Universidad de Guadalajara
#		http://www.cucei.udg.mx/~robertof
#
#		Todos los derechos reservados, 2013
#
#******************************************************************************

usage(){
    echo "Usage:"
    echo "   $ ./configure [-p path/to/install] [-s path/to/scratch] [-l lapack libs] [-d] [-h] "
    echo ""
    echo "   -p"
    echo "      Path to install LOWDIN"
    echo "   -s"
    echo "      Path for scratch"
    echo "   -l"
    echo "      Lapack libraries to be used"
    echo "   -d"
    echo "      Use defaults (Avoid asking for options)"
    echo "   -h"
    echo "      Print this message"
    echo ""
    echo "Example: ./configure -p /usr/local -s /tmp -l \"-llapack -lblas -latlas\""
    echo ""
}

###########################################
#            SET DEFAULTS
###########################################
FC="gfortran"
FLAGS="1"
PREFIX="/usr/local"
SCRATCH='/scratch'
CUDAFLAGS="no"
CXX="g++"
CC="gcc"
CFLAGS="-g -O2 -fopenmp -D gfortran"
CPPFLAGS="-g -O2 -fopenmp -D gfortran -std=c++11 "
FCFLAGS="-O2 -ftree-vectorize -ffast-math -fstack-arrays -fpic -fopenmp -cpp -ffree-line-length-none -fno-range-check -fallow-invalid-boz -fbacktrace -g -D gfortran"
GSL_LIBS="-lgsl -lgslcblas"
LAPACK_LIBS="-lblas -llapack"
STDCPP_LIBS="-lstdc++"
LIBINT_LIBS="-lr12 -lderiv -lint -lint2"
LIBXC_LIBS="-lxcf03 -lxc"
ALL_LIBS="$LAPACK_LIBS $LIBINT_LIBS $LIBXC_LIBS $STDCPP_LIBS $GSL_LIBS"
DEFAULTS='F'
SED=sed
if [[ $(uname -s) == Darwin ]]; then
    SED=gsed
fi

############################################
# Script options
############################################
while getopts   "p:s:l:dh" OPTNAME
do
    case $OPTNAME in
        p)
            PREFIX=$OPTARG
            DEFAULTS='T'
            ;;
        s)
            SCRATCH=$OPTARG
            DEFAULTS='T'
            ;;
        d)
            DEFAULTS='T'
            ;;
        l)  
            LAPACK_LIBS=$OPTARG
            ALL_LIBS="$LAPACK_LIBS $LIBINT_LIBS $LIBXC_LIBS $STDCPP_LIBS $GSL_LIBS"
            DEFAULTS='T'
            ;;
        h)
            usage
            exit 0
            ;;
    esac
done

if [[ $DEFAULTS == 'T' ]]; then
    echo 'INFO: Using default configuration!'
else
    ###############################################################################
    #                            LOAD OLD CONFIG
    ###############################################################################
    if [ -e CONFIG ] ; then
        FC=`awk '{if($1 == "FC" ) {for(i=3;i<=NF;i++) print $i}}' CONFIG`
        FLAGS=`awk '{if($1 == "FLAGS" ) {for(i=3;i<=NF;i++) print  $i}}' CONFIG`
        PREFIX=`awk '{if($1 == "PREFIX" ) {for(i=3;i<=NF;i++) print $i}}' CONFIG`
        SCRATCH=`awk '{if($1 == "SCRATCH" ) {for(i=3;i<=NF;i++) print $i}}' CONFIG`
        CUBAFLAGS=`awk '{if($1 == "CUBAFLAGS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
        CUDAFLAGS=`awk '{if($1 == "CUDAFLAGS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
        CXX=`awk '{if($1 == "CXX" ) {for(i=3;i<=NF;i++) print $i}}' CONFIG`
        CC=`awk '{if($1 == "CC" ) {for(i=3;i<=NF;i++) print $i}}' CONFIG`
        CU=`awk '{if($1 == "CU" ) {for(i=3;i<=NF;i++) print "%s ", $i}}' CONFIG`
        CFLAGS=`awk '{if($1 == "CFLAGS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
        CPPFLAGS=`awk '{if($1 == "CPPFLAGS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
        FCFLAGS=`awk '{if($1 == "FCFLAGS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
        LAPACK_LIBS=`awk '{if($1 == "LAPACK_LIBS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
        STDCPP_LIBS=`awk '{if($1 == "STDCPP_LIBS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
        GSL_LIBS=`awk '{if($1 == "GSL_LIBS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
        LIBINT_LIBS=`awk '{if($1 == "LIBINT_LIBS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
        LIBXC_LIBS=`awk '{if($1 == "LIBXC_LIBS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
        CUDA_LIBS=`awk '{if($1 == "CUDA_LIBS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
        # ALL_LIBS=`awk '{if($1 == "ALL_LIBS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
    fi
    
    ###############################################################################
    #                        OPTIONS FOR FORTRAN COMPILER
    ###############################################################################
    echo "Fortran Compiler command?  [$FC]"
    read FCOMP

    if [ "$FCOMP" = "" ] ; then
        FCOMP=$FC
    fi

    FC=$FCOMP

    if [ "$FC" = "ifort" ]  ; then
        CXX="icpc"
        CC="icc"
        CU="nvcc -arch=sm_20"
        CFLAGS="-g -O2 -D intel "
        CPPFLAGS="-g -O2 -D intel -qopenmp -std=c++11 "
    else
        CXX=g++
        CC=gcc
        CU="nvcc -arch=sm_20"
        CFLAGS="-g -O2 -fopenmp -D gfortran"
        CPPFLAGS="-g -O2 -fopenmp -D gfortran -std=c++11"
    fi

    echo "Compiler Options: (1) regular,  (2) backtrace and debug,  (3) static (for intel fortran compiler only), (4) Full debug, (5) Highest optimization level [$FLAGS]"
    read FFLAGS

    if [ "$FFLAGS" = "" ] ; then
        FFLAGS=$FLAGS
    fi

    FLAGS=$FFLAGS

    echo "Speed up on GPUs? (you need to have already installed CUDA and Magma libraries): yes/no [$CUDAFLAGS]"
    read FCUDAFLAGS

    if [ "$FCUDAFLAGS" = "" ] ; then
        FCUDAFLAGS=$CUDAFLAGS
    fi

    CUDAFLAGS=$FCUDAFLAGS

    addflagsCuda=""


    if [ "$CUDAFLAGS" = "yes" ] ; then
    addflagsCuda="-D CUDA"
    fi

    if [ "$FLAGS" = "1" ] ; then
        
        if [ "$FC" = "ifort" ] ; then
    	FCFLAGS="-O2 -D intel -fpic -qopenmp -fpp  $addflagsCuda"
        else
    	FCFLAGS="-ftree-vectorize -ffast-math -fstack-arrays -fpic -fopenmp -cpp -ffree-line-length-none -fallow-invalid-boz  -fno-range-check -g -D gfortran $addflagsCuda"
        fi
    fi

    if [ "$FLAGS" = "2" ] ; then
        if [ "$FC" = "ifort" ] ; then
    	FCFLAGS="-O2 -D intel -fpic -qopenmp -fpp -traceback -g -debug extended  $addflagsCuda " 
        else
    	FCFLAGS="-O2 -ftree-vectorize -ffast-math -fstack-arrays -fpic -fopenmp -cpp -ffree-line-length-none -fno-range-check -fbacktrace -Wunused -g -D gfortran $addflagsCuda"
        fi
    fi

    if [ "$FLAGS" = "3" ] ; then
        if [ "$FC" = "ifort" ] ; then	
    	FCFLAGS="-static -static-intel -static-libgcc -O2 -D intel -fpic -fpp -qopenmp -traceback -g -debug extended  $addflagsCuda"
        else
    	echo "WARNING no static option for gfortran compiler, using debug and backtrace option"
    	FCFLAGS="-O2 -ftree-vectorize -ffast-math -fstack-arrays -fpic -fopenmp -cpp -ffree-line-length-none -fallow-invalid-boz -fno-range-check -fbacktrace -g -D gfortran $addflagsCuda"
        fi
    fi
    if [ "$FLAGS" = "4" ] ; then
        if [ "$FC" = "ifort" ] ; then
    	FCFLAGS="-O2 -D intel -fpic -qopenmp -fpp -traceback -g -debug extended  $addflagsCuda " 
        else
    	FCFLAGS="-O2 -Wall -Wextra -Warray-temporaries -Wconversion -fimplicit-none -ffree-line-length-0 -ffpe-trap=zero,overflow,underflow -finit-real=nan -ftree-vectorize -ffast-math -fstack-arrays -fpic -fopenmp -cpp -ffree-line-length-none -fno-range-check -fallow-invalid-boz -fbacktrace -fcheck=all -g -D gfortran $addflagsCuda"
        fi
    fi

    if [ "$FLAGS" = "5" ] ; then
        if [ "$FC" = "ifort" ] ; then
    	FCFLAGS="-Ofast -D intel -fpic -qopenmp -fpp -traceback -g -debug extended  $addflagsCuda " 
        else
    	FCFLAGS="-Ofast -ftree-vectorize -ffast-math -fstack-arrays -fpic -fopenmp -cpp -ffree-line-length-none -fallow-invalid-boz -fno-range-check -fbacktrace -g -D gfortran $addflagsCuda"
        fi
    fi

    ###############################################################################
    #                   LIBRARIES CONFIGURATION
    ###############################################################################

    if [ "$FC" = "ifort" ] ; then
        LAPACK_LIBS="-mkl"
    else
        LAPACK_LIBS="-lblas -llapack"
    fi

    if [ "$CUDAFLAGS" = "yes" ] ; then
        CUDA_LIBS="-L/usr/local/cuda/lib64 -lcuda -lcublas -lcudart"
    else
        CUDA_LIBS=""
    fi
    
    if [ "$FC" = "ifort" ] ; then
        STDCPP_LIBS="-lstdc++ "
    else
        STDCPP_LIBS="-lstdc++"
    fi
    GSL_LIBS="-lgsl -lgslcblas"
    LIBINT_LIBS="-lr12 -lderiv -lint -lint2"
    ALL_LIBS="$LAPACK_LIBS $LIBINT_LIBS $LIBXC_LIBS $STDCPP_LIBS $GSL_LIBS $CUDA_LIBS"

    ###############################################################################
    #                       SPECIFIC INSTALLATION DIRECTORIES
    ###############################################################################
    echo "Installation directory? [$PREFIX]"
    read BINDIR
    
    if [ "$BINDIR" = "" ] ; then
        BINDIR=$PREFIX
    fi

    PREFIX=$BINDIR

fi
###############################################################################
#                       SAVING OPTIONS
###############################################################################

echo "FC = $FC" > CONFIG
echo "FLAGS = $FLAGS" >> CONFIG
echo "PREFIX = $PREFIX" >> CONFIG
echo "SCRATCH = $SCRATCH" >> CONFIG
echo "CUBAFLAGS = $CUBAFFLAGS" >> CONFIG
echo "CUDAFLAGS = $CUDAFLAGS" >> CONFIG
echo "CXX = $CXX"  >> CONFIG
echo "CC = $CC"  >> CONFIG
echo "CU = $CU"  >> CONFIG
echo "CFLAGS = $CFLAGS"  >> CONFIG
echo "CPPFLAGS = $CPPFLAGS"  >> CONFIG
echo "FCFLAGS = $FCFLAGS"  >> CONFIG
echo "LAPACK_LIBS = $LAPACK_LIBS"  >> CONFIG
echo "STDCPP_LIBS = $STDCPP_LIBS"  >> CONFIG
echo "GSL_LIBS = $GSL_LIBS"  >> CONFIG
echo "LIBINT_LIBS = $LIBINT_LIBS"  >> CONFIG
echo "LIBXC_LIBS = $LIBXC_LIBS"  >> CONFIG
echo "CUDA_LIBS = $CUDA_LIBS" >> CONFIG
echo "ALL_LIBS = $ALL_LIBS"  >> CONFIG
echo "SED = $SED"  >> CONFIG


###############################################################################
#                       Generate makefiles
###############################################################################

TOPDIR=`pwd`
SRCDIR="src utilities"
SUBDIRS="core ints DFT scf integralsTransformation MBPT PT CalcProp aduw gepol cosmo output CI NOCI MM molden2aim jadamilu"

for DIR in $SRCDIR ; do
    cd $DIR
    for SUBDIR in $SUBDIRS ; do
	if [[ -e $SUBDIR ]] ; then	    
	    cd $SUBDIR  
	    echo $SUBDIR
	    ./configure
	    cd ..
	fi
    done
    cd ..
done

echo "DONE. Now you can proceed with \"make\" command"