#!/bin/bash
#
# 20210414 - First version, forked off nwbuild04-ARMCI-MPI-internal-blas-lapack.sh

    module load ucx/1.9 openmpi/3.1.4

    #export NWCHEM_TOP=/opt/nwchem.build04c
    # FOR TESTINGS --> shortcut to the above path due to path cannot exceed 64 chars :(
    export NWCHEM_TOP=/scratch/wpurwant/BUILD/nwchem7/gcc7.3-openmpi3.1.4/nwchem.OPENIB  # FOR TESTINGS
    export NWCHEM_TOP=/scratch/wpurwant/.L/nwchem.OPENIB

    export NWCHEM_MODULES="all"  # skip "python"
    export NWCHEM_TARGET=LINUX64

    if false; then
        COMPILER_DIR=$NWCHEM_TOP/compilers
        mkdir -p $COMPILER_DIR
        if ! test -e $COMPILER_DIR/gcc; then ln -sf $(which $CC) $COMPILER_DIR/gcc; fi
        if ! test -e $COMPILER_DIR/g++; then ln -sf $(which $CXX) $COMPILER_DIR/g++; fi
        if ! test -e $COMPILER_DIR/gfortran; then ln -sf $(which $FC) $COMPILER_DIR/gfortran; fi

        # Make this THE path to find gcc, g++, and gfortran:
        PATH=$COMPILER_DIR:$PATH
    fi

    # Override the compiler's names to point to the CONDA-provided toolchains
    export CC=gcc
    export CXX=g++
    export FC=gfortran
    echo PATH=$PATH

    mkdir -p $NWCHEM_TOP
    test -d $NWCHEM_TOP/src || tar -C $NWCHEM_TOP -xf /cm/shared/containers/srcs/nwchem/v7.0.0-release.tar.gz --strip-components=1
    test -d $NWCHEM_TOP/src/tools/ga-5.7.1 || tar -C $NWCHEM_TOP/src/tools -xf /cm/shared/containers/srcs/nwchem/ga-5.7.1.tar.gz

    # scale down: do not use external LAPACK or BLAS
    export USE_MPI=y
    export USE_NOIO=y
    export USE_SCALAPACK=n
    export USE_PYTHON64=n
    # FORCE:
    export USE_INTERNALBLAS=y

    export ARMCI_NETWORK=OPENIB

    export SCALAPACK_SIZE=8
    export BLAS_SIZE=8

    #export SCALAPACK="-lmkl_scalapack_ilp64 -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lgomp -lpthread -lm -ldl"
    #export SCALAPACK_LIB="$SCALAPACK"

    #export BLASOPT="-lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl"
    #export LAPACK_LIB=$BLASOPT

    if false; then
        export PYTHONHOME=/opt/conda
        export PYTHONVERSION=2.7
        (
            cd /opt/conda/bin
            ln -s python-config python2.7-config
        )
    fi

    unset CFLAGS
    unset CXXFLAGS
    unset CPPFLAGS
    unset FCFLAGS
    unset FFLAGS

    cd $NWCHEM_TOP/src

    make nwchem_config
    # Not needed anymore:
    #sed -i config/makefile.h \
    #    -e 's:-i8:-fdefault-integer-8:'

    echo "Compiler locations:"
    echo "CC = $CC => $(which $CC)"
    echo "FC = $FC => $(which $FC)"
    echo "PATH = $PATH"

    make