mqc_script

#! /bin/bash 
# To debug:#! /bin/bash -x
# Choose the FORTRAN to use.
# configure will use the FC environment variable for this.

export MQC_HOME="`pwd`"
mqc_tmpfile="${MQC_HOME}/.other_libs/build_fcns/tmp"

cd ${MQC_HOME}
#
# Regenerate the conventional Autotools outputs when their tracked inputs are
# newer or the generated support files are absent.
#

chmod 755 ${MQC_HOME}/.other_libs/build_fcns/chmod_all ${MQC_HOME}/.other_libs/build_fcns/cp_all ${MQC_HOME}/.other_libs/build_fcns/rm_all ${MQC_HOME}/.other_libs/build_fcns/remove_Gau_pid ${MQC_HOME}/.other_libs/build_fcns/remove_SCRDIR > ${mqc_tmpfile} 2>&1

if [ ! -f test-driver ] ||
   [ ! -f install-sh ] ||
   [ ! -f missing ] ||
   [ ! -f depcomp ] ||
   [ ! -f configure ] ||
   [ ! -f Makefile.in ] ||
   [ ! -f src/Makefile.in ] ||
   [ ! -f examples/Build_Tests/Makefile.in ] ||
   [ configure.ac -nt configure ] ||
   [ Makefile.am -nt Makefile.in ] ||
   [ examples/Build_Tests/Makefile.am -nt examples/Build_Tests/Makefile.in ] ||
   [ src/Makefile.am -nt src/Makefile.in ]; then
    if [ -f Makefile ]; then
	make clean > ${mqc_tmpfile} 2>&1
    fi
    cd ${MQC_HOME}/src
    ${MQC_HOME}/.other_libs/build_fcns/rm_all .mod > ${mqc_tmpfile} 2>&1
    cd ${MQC_HOME}
    rm -rf autom4te.cache > ${mqc_tmpfile} 2>&1
    autoreconf --install --force
fi

#
# Should we add MatrixFile ability to the MQCPack library?
#
echo "MatrixFile specific information"
echo ""
echo "MQCPack requires GauOpen to process MatrixFiles."
echo "(If you don't have it there are instructions"
echo "on how to obtain it below.)"
echo ""
MQC_Use_GauOpen="g"
while [ "$MQC_Use_GauOpen" = "g" ]
do
    echo "Do you want to use and test the MatrixFile interface to MQCPack? [y or n]:"
    read -n 1 INTERFACE
    echo ""
    if [ "$INTERFACE" = "y" ]; then
	MQC_Use_GauOpen="y"
    elif [ "$INTERFACE" = "n" ]; then
	MQC_Use_GauOpen="n"
    fi
done

export FC="g"
while [ "$FC" = "g" ]
do
    echo "Please select a compiler.  The case insenstive available options are:"
    echo "    G - GNU compilers (gfortran/gcc) "
    echo "    I - Intel compilers (ifort/icc) "
    echo "    N - NVidia compilers (nvfortran/gcc)"
    read -n 1 MQC_Compiler
    echo ""
    if [ "${MQC_Compiler}" = "G" ] || [ "${MQC_Compiler}" = "g" ]; then
	path_to_executable="`command -v gcc`"
	if [ -x "${path_to_executable}" ] ; then
	    export CC="gcc"
	    path_to_executable="`command -v gfortran`"
	    if [ -x "${path_to_executable}" ] ; then
		export FC="gfortran"
		if [ "${Isize}" = "8" ]; then
		    MQC_INTEGER_Compiler_Flag="-fdefault-integer-8"
		else
		    MQC_INTEGER_Compiler_Flag=" "
		fi
		MQC_Compiler="GNU"
	    else
		echo "gfortran not found in path"
		echo "Cannot use GNU option.  gfortran not found in path"
	    fi
	else
	    echo "gcc not found in path"
	    echo "Cannot use GNU option.  gcc not found in path"
	fi
    elif [ "${MQC_Compiler}" = "N" ] || [ "${MQC_Compiler}" = "n" ]; then
	export CC="g"
	path_to_executable="`command -v gcc`"
	if [ -x "${path_to_executable}" ] ; then
	    export CC="gcc"
	else
	    echo "gcc not found in path"
	    path_to_executable="`command -v gcc`"
#	    if [ -x "${path_to_executable}" ] ; then
#		export CC="gcc"
#		echo "gcc will be used"
#	    else
#		echo "Neither pgcc nor gcc found in path."
#		echo "Not finding a C compiler in path."
#		echo "Please fix path before you retry installing MQCPath"
#		exit 1
#	    fi
           echo "gcc not found in path."
	   echo "Not finding a C compiler in path."
	   echo "Please fix path before you retry installing MQCPath"
	   exit 1
	fi
	if [ "$CC" != "g" ]; then
	    path_to_executable="`command -v pgfortran`"
	    if [ -x "${path_to_executable}" ] ; then
		export FC="pgfortran"
		MQC_Compiler="NVidia"
		if [ "${Isize}" = "8" ]; then
		    MQC_INTEGER_Compiler_Flag="-i8"
		else
		    MQC_INTEGER_Compiler_Flag=" "
		fi
	    else
		echo "Cannot use NVidia option: nvfortran not found in path"
	    fi
	fi
    elif [ "${MQC_Compiler}" = "I" ] || [ "${MQC_Compiler}" = "i" ]; then
	export CC="g"
	path_to_executable="`command -v icc`"
	if [ -x "${path_to_executable}" ] ; then
	    export CC="icc"
	else
	    echo "pgcc not found in path"
	    path_to_executable="`command -v gcc`"
	    if [ -x "${path_to_executable}" ] ; then
		export CC="gcc"
		echo "icc not found.  gcc will be used"
	    else
		echo "Neither icc nor gcc found in path."
		echo "Not finding a C compiler in path."
		echo "Please fix path before you retry installing MQCPath"
		exit 1
	    fi
	fi
	if [ "$CC" != "g" ]; then
	    path_to_executable="`command -v ifort`"
	    if [ -x "${path_to_executable}" ] ; then
		export FC="ifort"
		MQC_Compiler="Intel"
		if [ "${Isize}" = "8" ]; then
		    MQC_INTEGER_Compiler_Flag="-integer-size 64"
		else
		    MQC_INTEGER_Compiler_Flag=" "
		fi
	    else
		echo "Cannot use Intel option.  ifort not found in path"
	    fi
	fi
    elif [ "${FC}" = "no" ]; then
	echo ""
	echo "Please specify either GNU or NVidia"
	echo ""
   fi
done
MQC_CLEAN="0"
chmod 755 install-sh
if [ -f ${MQC_HOME}/.other_libs/build_fcns/default_COMPILER ] &&
   [ "`cat ${MQC_HOME}/.other_libs/build_fcns/default_COMPILER`" != "${MQC_Compiler}" ]; then
    MQC_CLEAN="1"
elif [ -f ${MQC_HOME}/.other_libs/build_fcns/default_GauOpen ] &&
     [ "`cat ${MQC_HOME}/.other_libs/build_fcns/default_GauOpen`" != "${MQC_Use_GauOpen}" ]; then
    MQC_CLEAN="1"
fi
if [ "${MQC_CLEAN}" != "0" ]; then
    echo ""
    echo "Cleaning objects and module files."
    echo ""
    make clean > ${mqc_tmpfile} 2>&1
    cd ${MQC_HOME}/src
    ${MQC_HOME}/.other_libs/build_fcns/rm_all .mod > ${mqc_tmpfile} 2>&1
    ${MQC_HOME}/.other_libs/build_fcns/rm_all .o > ${mqc_tmpfile} 2>&1
    cd ${MQC_HOME}/examples/Build_Tests > ${mqc_tmpfile} 2>&1
    ${MQC_HOME}/.other_libs/build_fcns/rm_all .o > ${mqc_tmpfile} 2>&1
    cd ${MQC_HOME}
fi

echo "${MQC_Use_GauOpen}"  > ${MQC_HOME}/.other_libs/build_fcns/default_GauOpen
echo "${MQC_Compiler}"  > ${MQC_HOME}/.other_libs/build_fcns/default_COMPILER

#
# configure always wants a directory where users can find software later.
# This just allows you to do this.
#
MQC_TEST="g"
export MQC_INSTALLATIONDIR="Not set"
while [ "$MQC_TEST" = "g" ]
do
    if [ -f ${MQC_HOME}/.other_libs/build_fcns/default ]; then
	echo "Please enter the desired Installation Directory"
	echo "[default: `cat ${MQC_HOME}/.other_libs/build_fcns/default`]?"
    else
	echo "Please enter the desired Installation Directory"
	echo "[default: /usr/local]?"
    fi
    read MQC_InstallationDir
    if [ "${MQC_InstallationDir}a" = "a" ]; then
	if [ -f ${MQC_HOME}/.other_libs/build_fcns/default ]; then
	    MQC_InstallationDir="`cat ${MQC_HOME}/.other_libs/build_fcns/default`"
	else 
	    MQC_InstallationDir="/usr/local"
	fi
    fi
    if [[ ${MQC_InstallationDir:0:1} == "~" ]]; then
	MQC_InstallationDir="`echo "${MQC_InstallationDir:1:${#MQC_InstallationDir}-1}"`"
	MQC_InstallationDir="${HOME}${MQC_InstallationDir}"
    fi
    [ ! -d ${MQC_InstallationDir} ] && mkdir ${MQC_InstallationDir} > ${mqc_tmpfile} 2>&1
    [ ! -d ${MQC_InstallationDir}/${MQC_Compiler} ] && mkdir ${MQC_InstallationDir}/${MQC_Compiler}  > ${mqc_tmpfile} 2>&1
    [ ! -d ${MQC_InstallationDir}/${MQC_Compiler}/lib ] && mkdir ${MQC_InstallationDir}/${MQC_Compiler}/lib  > ${mqc_tmpfile} 2>&1
    [ ! -d ${MQC_InstallationDir}/${MQC_Compiler}/mod ] && mkdir ${MQC_InstallationDir}/${MQC_Compiler}/mod  > ${mqc_tmpfile} 2>&1

    if [ ! -d ${MQC_InstallationDir} ]; then
	echo "Failed to create "${MQC_InstallationDir}
    elif [ ! -d ${MQC_InstallationDir}/${MQC_Compiler} ]; then
	echo "Failed to create "${MQC_InstallationDir}/${MQC_Compiler}
    elif [ ! -d ${MQC_InstallationDir}/${MQC_Compiler}/lib ]; then
	echo "Failed to create "${MQC_InstallationDir}/${MQC_Compiler}/lib
    elif [ ! -d ${MQC_InstallationDir}/${MQC_Compiler}/mod ]; then
	echo "Failed to create "${MQC_InstallationDir}/${MQC_Compiler}/mod
    else
	if [ ! -w ${MQC_InstallationDir} ]; then
	    echo "Cannot write to ${MQC_InstallationDir}"
	elif [ ! -r ${MQC_InstallationDir} ]; then
	    echo "Cannot read from ${MQC_InstallationDir}"
	elif [ ! -w ${MQC_InstallationDir}/${MQC_Compiler} ]; then
	    echo "Cannot write to ${MQC_InstallationDir}/${MQC_Compiler}"
	elif [ ! -r ${MQC_InstallationDir}/${MQC_Compiler} ]; then
	    echo "Cannot read from ${MQC_InstallationDir}/${MQC_Compiler}"
	elif [ ! -w ${MQC_InstallationDir}/${MQC_Compiler}/lib ]; then
	    echo "Cannot write to ${MQC_InstallationDir}/${MQC_Compiler}/lib"
	elif [ ! -r ${MQC_InstallationDir}/${MQC_Compiler}/lib ]; then
	    echo "Cannot read from ${MQC_InstallationDir}/${MQC_Compiler}/lib"
	elif [ ! -w ${MQC_InstallationDir}/${MQC_Compiler}/mod ]; then
	    echo "Cannot write to ${MQC_InstallationDir}/${MQC_Compiler}/mod"
	elif [ ! -r ${MQC_InstallationDir}/${MQC_Compiler}/mod ]; then
	    echo "Cannot read from ${MQC_InstallationDir}/${MQC_Compiler}/mod"
	else
	    MQC_TEST="y"
	    export MQC_INSTALLATIONDIR="${MQC_InstallationDir}/${MQC_Compiler}"
	fi
    fi
done
echo ${MQC_InstallationDir} > ${MQC_HOME}/.other_libs/build_fcns/default 2>&1
#
# Need to link with the BLAS library.  The following section of script 
# is where the installer to defines how to link the BLAS in for our tests.
# It also tests that the BLAS library has been correctly defined, so that 
# a typo here doesn't cause problems cause problems when we test MQCPack.
#
echo ""
echo "MQCPack requires the BLAS library."
echo ""

cd ${MQC_HOME}/.other_libs/BLAS
MQC_OLD_BLAS="g"
while [ "${MQC_OLD_BLAS}" = "g" ]
do
    if [ -f ${MQC_HOME}/.other_libs/BLAS/default ]; then
	echo "Please enter how you would link BLAS when building an"
	echo "executable [default: `cat ${MQC_HOME}/.other_libs/BLAS/default`]:"
    else
	echo "Please enter how you would link BLAS into an executable:"
    fi
    read MQC_BLAS
    if [ "${MQC_BLAS}a" = "a" ]; then
	if [ -f ${MQC_HOME}/.other_libs/BLAS/default ]; then
	    MQC_BLAS="`cat ${MQC_HOME}/.other_libs/BLAS/default`"
	else 
	    echo "There is no default choice"
	fi
    fi

    ${FC} ${MQC_INTEGER_Compiler_Flag} test_blas_lib.f03 ${MQC_BLAS} > blas.err 2>&1

    if [ -f a.out ]; then
	MQC_OLD_BLAS="y"
	rm -f a.out
	echo "${MQC_BLAS}" > default 2>&1
    else
	echo "Warning: Problem when trying a test link with BLAS."
	echo "The Link line is:"
	echo ""
	echo "${FC} ${MQC_INTEGER_Compiler_Flag} test_blas_lib.f03 ${MQC_BLAS}"
	echo ""
	echo "The error message is the next `wc -l < blas.err` lines"
	cat blas.err
	echo ""
	echo "Try entering the full path such as"
	echo "'/usr/lib/blas_LINUX.a'"
	echo "If you do not have BLAS, you can get it by "
	echo "downloading from this site:"
	echo "   http://www.netlib.org/blas/"
	echo "Then you will have to:"
	echo "     - make all"
	echo "When the build is finished, please enter the directory"
	echo "and hit return again"
    fi
done
cd ${MQC_HOME}
#
# Need to link with the LAPACK library.  The following section of script 
# is where the installer to defines how to link the LAPACK in for our tests.
# It also tests that the LAPACK library has been correctly defined, so that 
# a typo here doesn't cause problems cause problems when we test MQCPack.
#
echo ""
echo "MQCPack requires the LAPACK library."
echo ""

cd ${MQC_HOME}/.other_libs/LAPACK
MQC_OLD_LAPACK="g"
while [ "${MQC_OLD_LAPACK}" = "g" ]
do
    if [ -f default ]; then
	echo "Please enter how you would link LAPACK when building an"
	echo "executable [default: `cat ./default`]:"
    else
	echo "Please enter how you would link LAPACK when building an"
	echo "executable [default: `cat ../BLAS/default`]:"
    fi
    read MQC_LAPACK

    if [ "${MQC_LAPACK}a" = "a" ]; then
	if [ -f default ]; then
	    MQC_LAPACK="`cat default`"
	else 
	    MQC_LAPACK="`cat ../BLAS/default`"
	fi
    fi

    ${FC} ${MQC_INTEGER_Compiler_Flag} test_lapack_lib.f03 ${MQC_LAPACK} ${MQC_BLAS} > lapack.err 2>&1

    if [ -f a.out ]; then
	MQC_OLD_LAPACK="y"
	rm -f a.out
	echo "${MQC_LAPACK}"  > default 2>&1
    else
	echo "Warning: Problem when trying a test link with LAPACK."
	echo "The Link line is:"
	echo ""
	echo "${FC} ${MQC_INTEGER_Compiler_Flag} test_lapack_lib.f03 ${MQC_LAPACK} ${MQC_BLAS}"
	echo ""
	echo "The error message is the next `wc -l < lapack.err` lines"
	cat lapack.err
	echo ""
	echo "Try entering '-L{LAPACK Directory} -l{LAPACK Library}' such as"
	echo "'-L/usr/lib -llapack' or the full path such as"
	echo "'/usr/lib/liblapack.a'"
	echo "If you do not have LAPACK, you can get it by "
	echo "downloading from this site:"
	echo "   http://www.netlib.org/lapack/"
	echo "Then you will have to:"
	echo "     - Create make.inc (see make.inc.example)"
	echo "     - make"
	echo "When your finish the build, please enter the directory"
	echo "and hit return again"
    fi
done

# Remove the library so it contains only the objects selected by configure.
rm -f ${MQC_HOME}/src/libmqc.a

if [ "${MQC_Use_GauOpen}" = "y" ]; then
#
# Find the external, unmodified GauOpen sources. Configure and make compile
# these files directly with their dependency-specific legacy flags.
#
    MQC_GAUOPEN_SOURCES_FOUND="n"
    while [ "${MQC_GAUOPEN_SOURCES_FOUND}" = "n" ]
    do
	if [ -f ${MQC_HOME}/.other_libs/gauopen/default ]; then
	    echo "Enter the path to the gauopen directory"
	    echo "    [default: `cat ${MQC_HOME}/.other_libs/gauopen/default`]:"
	else
	    echo "Enter the path to the gauopen directory:"
	fi
	read MQC_GAUOPEN_DIR
	if [ "${MQC_GAUOPEN_DIR}a" = "a" ]; then
	    if [ -f ${MQC_HOME}/.other_libs/gauopen/default ]; then
		MQC_GAUOPEN_DIR="`cat ${MQC_HOME}/.other_libs/gauopen/default`"
	    fi
	fi
	if [ -f "${MQC_GAUOPEN_DIR}/qcmatrixio.F" ] &&
	   [ -f "${MQC_GAUOPEN_DIR}/qcmatrix.F" ]; then
	    MQC_GAUOPEN_SOURCES_FOUND="y"
	    echo "${MQC_GAUOPEN_DIR}" > ${MQC_HOME}/.other_libs/gauopen/default
	else
	    echo ""
	    echo "The GauOpen directory must contain qcmatrixio.F and qcmatrix.F."
	    echo "If you need to get gauopen:"
	    echo "  - Go to http://gaussian.com/interfacing/"
	    echo "  - Choose the Download tab"
	    echo "  - Choose to Download"
	    echo ""
	fi
    done
fi

cd ${MQC_HOME}
#
# Now build the MQCPack library.
#
chmod 755 ./configure  > ${mqc_tmpfile} 2>&1
if [ "${MQC_Use_GauOpen}" = "y" ]; then
    MQC_CONFIGURE_GAUOPEN_ARGS=(
        "--with-gauopen=${MQC_GAUOPEN_DIR}"
        "--with-gauopen-integer-bytes=8"
    )
else
    MQC_CONFIGURE_GAUOPEN_ARGS=("--without-gauopen")
fi
./configure --prefix=${MQC_INSTALLATIONDIR} \
    "${MQC_CONFIGURE_GAUOPEN_ARGS[@]}" --silent
make  MQC_LAPACK=${MQC_LAPACK} MQC_BLAS=${MQC_BLAS}
stat=$?
if [ $stat -ne 0 ] ; then 
    echo "Failure to build"
    exit $stat 
fi
echo "Congratulations! The libmqc is built!"

MQC_BUILD_DOC="g"
while [ "$MQC_BUILD_DOC" = "g" ]
do
    echo "Do you want to build the documentation for MQC? [y or n]:"
    read -n 1 INTERFACE
    echo ""
    if [ "$INTERFACE" = "y" ]; then
	MQC_BUILD_DOC="y"
    elif [ "$INTERFACE" = "n" ]; then
	MQC_BUILD_DOC="n"
    fi
done

if [ "${MQC_BUILD_DOC}" = "y" ]; then
    command -v doxygen >/dev/null 2>&1
    if [ $? -ne 0 ]; then 
        echo >&2 "MQCPck requires Doxygen to build documentation but it's not installed.  Skipping." 
    else 
        ( cat ${MQC_HOME}/doc/Doxyfile ; echo "QUIET=YES" ) | doxygen -
        stat=$?
        if [ $stat -ne 0 ]; then 
    	echo "Doxygen failed to build documentation"
            exit $stat 
        else
    	echo "Doxygen built documentation"
        fi 
    fi
fi

# 
# Some of the tests run Gaussian.  Find out if the installer wants to run
# these tests.
#
MQC_RUN_GAU="g"
while [ "$MQC_RUN_GAU" = "g" ]
do
    echo "Do you want to execute the tests that run Gaussian calculations? [y or n]:"
    read -n 1 INTERFACE
    echo ""
    if [ "$INTERFACE" = "y" ]; then
	MQC_RUN_GAU="y"
    elif [ "$INTERFACE" = "n" ]; then
	MQC_RUN_GAU="n"
    fi
done

if [ "${MQC_RUN_GAU}" = "y" ]; then
#
# Setup to run Gaussian.
#
    echo ""
    echo "Specify the Gaussian binary to use [default: g16]"
    read INTERFACE
    if [ "${INTERFACE}a" = "a" ]; then
	export GAU_BINARY="g16"
    else
	export GAU_BINARY="${INTERFACE}"
    fi
    MQC_tmpfile_tmp="/tmp/Invoke_$BASHPID"
    MQC_tmpfile="${MQC_HOME}/.other_libs/gaussian/default"
    
    path_to_executable="`command -v ${GAU_BINARY}`"
    while [ ! -x "${path_to_executable}" ]
    do
	echo "Specify how to get the Gaussian environment from the BASH shell."
	echo "You MUST enter many lines.  The final line MUST be blank."
	if [ -f ${MQC_HOME}/.other_libs/gaussian/default ]; then
	    echo "[enter a blank line to get default:"
	    echo "`cat ${MQC_HOME}/.other_libs/gaussian/default`"
	    echo ""
	    echo "]:"
	else
	    echo "for example:"
	    echo "export g16root=/opt"
	    echo ". ${g16root}/g16/bsd/g16.profile"
	    echo ""
	fi
	read INTERFACE
	if [ "${INTERFACE}a" = "a" ]; then
	    MQC_tmpfile="${MQC_HOME}/.other_libs/gaussian/default"
	else
	    MQC_tmpfile="${MQC_tmpfile_tmp}"
	    echo "${INTERFACE}" > ${MQC_tmpfile}
	    while [ "${INTERFACE}a" != "a" ]
	    do
		read INTERFACE
		echo "${INTERFACE}" >> ${MQC_tmpfile}
	    done
	fi
	. ${MQC_tmpfile}	
	path_to_executable="`command -v ${GAU_BINARY}`"
    done

    if [ "${MQC_tmpfile}" != "${MQC_HOME}/.other_libs/gaussian/default" ]; then
	mv ${MQC_tmpfile} ${MQC_HOME}/.other_libs/gaussian/default
    elif [ -f ${MQC_tmpfile_tmp} ] ; then
	rm -f ${MQC_tmpfile_tmp}
    fi
#
# If the Gaussian scratch directory has not been specified, specify it now.
#
    if [ "${GAUSS_SCRDIR}a" != "a" ]; then
	if [ ! -d "${GAUSS_SCRDIR}" ]; then
	    echo "${GAUSS_SCRDIR} does not exist.  Please enter an existing directory."
	    export GAUSS_SCRDIR="Not set"
	elif [ ! -w "${GAUSS_SCRDIR}" ]; then
	    echo "${GAUSS_SCRDIR} is not writable.  Please enter a writable directory."
	    export GAUSS_SCRDIR="Not set"
	elif [ ! -r "${GAUSS_SCRDIR}" ]; then
	    echo "${GAUSS_SCRDIR} is not readable.  Please enter a readable directory."
	    export GAUSS_SCRDIR="Not set"
	fi
    else
	export GAUSS_SCRDIR="Not set"
    fi

    while [ "${GAUSS_SCRDIR}" = "Not set" ]
    do 
	if [ -f ${MQC_HOME}/.other_libs/gaussian/default_scratch ]; then
	    echo "Please enter the scratch directory for Gaussian"
	    echo "[default:`cat ${MQC_HOME}/.other_libs/gaussian/default_scratch`]:"
	else
	    echo "Please enter the scratch directory for Gaussian:"
	fi
	read INTERFACE
	if [ "${INTERFACE}a" == "a" ]; then
	    INTERFACE="`cat ${MQC_HOME}/.other_libs/gaussian/default_scratch`"
	fi
	if [ ! -d "${INTERFACE}" ]; then
	    echo "${INTERFACE} does not exist.  Please enter an existing directory."
	elif [ ! -w "${INTERFACE}" ]; then
	    echo "${INTERFACE} is not writable.  Please enter a writable directory."
	elif [ ! -r "${INTERFACE}" ]; then
	    echo "${INTERFACE} is not readable.  Please enter a readable directory."
	else
	    export GAUSS_SCRDIR="$INTERFACE"
	fi
    done
    echo "Gaussian scratch directory is: ${GAUSS_SCRDIR}"
# Save the working GAUSS_SCRDIR for use as default next time
    echo ${GAUSS_SCRDIR} > ${MQC_HOME}/.other_libs/gaussian/default_scratch 2>&1
# Use the script that will run Gaussian
    rm -f ${MQC_HOME}/examples/DataSummary/testit.sh ${MQC_HOME}/examples/PrintAllData/testit.sh ${MQC_HOME}/examples/SCFenergy/testit.sh
    ln -s ${MQC_HOME}/examples/DataSummary/testit_runGau.sh ${MQC_HOME}/examples/DataSummary/testit.sh
    ln -s ${MQC_HOME}/examples/PrintAllData/testit_runGau.sh ${MQC_HOME}/examples/PrintAllData/testit.sh
    ln -s ${MQC_HOME}/examples/SCFenergy/testit_runGau.sh ${MQC_HOME}/examples/SCFenergy/testit.sh
else
# Use the script that will not run Gaussian
    rm -f ${MQC_HOME}/examples/DataSummary/testit.sh ${MQC_HOME}/examples/PrintAllData/testit.sh ${MQC_HOME}/examples/SCFenergy/testit.sh
    ln -s ${MQC_HOME}/examples/DataSummary/testit_no_runGau.sh ${MQC_HOME}/examples/DataSummary/testit.sh
    ln -s ${MQC_HOME}/examples/PrintAllData/testit_no_runGau.sh ${MQC_HOME}/examples/PrintAllData/testit.sh
    ln -s ${MQC_HOME}/examples/SCFenergy/testit_no_runGau.sh ${MQC_HOME}/examples/SCFenergy/testit.sh
fi
chmod 755 ${MQC_HOME}/examples/DataSummary/testit.sh > ${mqc_tmpfile} 2>&1
chmod 755 ${MQC_HOME}/examples/PrintAllData/testit.sh > ${mqc_tmpfile} 2>&1
chmod 755 ${MQC_HOME}/examples/SCFenergy/testit.sh > ${mqc_tmpfile} 2>&1

# These functions are required because BASH has a problem with '*'
${MQC_HOME}/.other_libs/build_fcns/chmod_all > ${mqc_tmpfile} 2>&1
#
# Now check the FCHK functionality in the MQCPack library.
#
echo "Now check the build"
make check MQC_LAPACK=${MQC_LAPACK} MQC_BLAS=${MQC_BLAS}
if [ $? -ne 0 ] ; then exit $? ; fi
#
# Done with the build and check of the FCHK functionality in the MQCPack library.
#

#
# Finally, install the library
#
cd ${MQC_HOME}
# /dev/null is not happy in this shell.  Use a file
make install MQC_LAPACK=${MQC_LAPACK} MQC_BLAS=${MQC_BLAS} > make.install.log 2>&1
if [ $? -ne 0 ] 
then 
    echo "Installation failure see make.install.log"
    exit 1
fi

rm -f make.install.log

echo "Successfully Finished! with installation and testing"
exit