#!/bin/bash
#
# 20210401 - First version, forked off nwbuild03-ARMCI-MPI.sh
# 20210407 - Updated to use basic compiler insteead of MPI wrapper

    source /etc/container_runtime/buildtime

#  WORK_DIR=$(mktemp -d /tmp/install.XXXX)
#  cd $WORK_DIR
  
    load_mpich

    # nwchem build system requires basic compilers instead of mpiXXX compiler wrapper
    load_conda
    export CC=x86_64-conda_cos6-linux-gnu-gcc
    export CXX=x86_64-conda_cos6-linux-gnu-g++
    export FC=x86_64-conda_cos6-linux-gnu-gfortran

    export NWCHEM_TOP=/opt/nwchem.build04c
    export NWCHEM_MODULES="all python"
    export NWCHEM_TARGET=LINUX64

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

    test -d $NWCHEM_TOP/src || lazy_unarchive $NWCHEM_TOP /cm/shared/containers/srcs/nwchem/v7.0.0-release.tar.gz 1
    test -d $NWCHEM_TOP/src/tools/ga-5.7.1 || lazy_unarchive $NWCHEM_TOP/src/tools  /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=y
    # FORCE:
    export USE_INTERNALBLAS=y

    export ARMCI_NETWORK=ARMCI

    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

    export PYTHONHOME=/opt/conda
    export PYTHONVERSION=2.7

    unset CFLAGS
    unset CXXFLAGS
    unset CPPFLAGS
    unset FCFLAGS
    unset FFLAGS

    export LDFLAGS="-L /opt/conda/lib"  # -L /opt/armci-mpi/lib"
    #export CFLAGS="-I /opt/armci-mpi/include"
    #export CXXFLAGS="-I /opt/armci-mpi/include"
    # https://wiki.mpich.org/armci-mpi/index.php/NWChem
    #export EXTERNAL_ARMCI_PATH=/opt/nwchem.ARMCI/external-armci # /armci-mpi
    # without -lpthread it failed to detect armci
    # Hack the link option so that libpthread is included after armci
    export EXTERNAL_ARMCI_PATH="/opt/armci-mpi\\ -larmci\\ -lpthread"
    # Not needed anymore:
    #export PATH=/opt/conda/bin:$PATH

    cd /opt/conda/bin
    ln -s python-config python2.7-config

    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