devel-tools/compile-namd.sh
#!/bin/bash

source $(dirname $0)/load-recent-git.sh

source $(dirname $0)/load-openmpi.sh

source $(dirname $0)/set-ccache.sh

# Set explicit path for non-CMake targets
if [ -n "${CCACHE_HOME}" ] ; then
    export PATH=${CCACHE_HOME}:${PATH}
fi

if [ -e /opt/tcl/8.6/include/tcl.h ] ; then
    export TCL_HOME=/opt/tcl/8.6
fi


compile_namd_target() {

    arch_string=$(arch)
    charm_arch_string=$(arch)
    if [ "$arch_string" == "aarch64" ]; then
        arch_string="ARM64"
        charm_arch_string="arm8"
    fi

    local source_dir=""
    local dirname_prefix="Linux-${arch_string}-g++"

    local label="multicore"
    if hash mpicxx >& /dev/null ; then
        label="mpi"
    fi

    while [ $# -ge 1 ]; do
        if [ -f "${1}/src/NamdTypes.h" ] ; then
            source_dir="${1}"
            pushd "${source_dir}"
            shift
        elif [ "${1}" = "debug" ] ; then
            dirname_prefix="Linux-${arch_string}-g++-debug"
            shift
        else
            label="${1}"
            shift
        fi
    done

    local dirname="${dirname_prefix}.${label}"

    local ret_code

    if [ -d /opt/charm ] ; then
        rm -f charm
        ln -s /opt/charm charm
    else
        echo "Error: Missing charm folder." >& 2
        return 1
    fi

    local -a cmd=(./config ${dirname})

    if [ "${dirname_prefix}" = "Linux-${arch_string}-g++-debug" ] ; then
        cat > arch/Linux-${arch_string}-g++-debug.arch <<EOF
NAMD_ARCH = Linux-${arch_string}
CHARMARCH = multicore-linux-${charm_arch_string}

CXX = g++ -m64 -std=c++17
CXXOPTS = -Wno-register -O0 -g -DCOLVARS_DEBUG -DDEBUGM -DMIN_DEBUG_LEVEL=4
CC = gcc -m64
COPTS = \$(CXXOPTS)
EOF
    fi

    if [ "${label}" = "multicore" ] ; then
        cmd+=(--charm-arch multicore-linux-${charm_arch_string})
    fi

    if [ "${label}" = "mpi" ] ; then
        cmd+=(--charm-arch mpi-linux-${charm_arch_string}-smp)
    fi

    if [ "${label}" = "netlrts" ] ; then
        cmd+=(--charm-arch netlrts-linux-${charm_arch_string}-smp)
    fi

    if [ -z "${TCL_HOME}" ] ; then
        if [ -f /usr/local/include/tcl.h ] ; then
            export TCL_HOME=/usr/local
        else
            export TCL_HOME=/usr
        fi
    fi

    cmd+=(--tcl-prefix ${TCL_HOME})

    cmd+=(--with-fftw3 --fftw-prefix ${FFTW_HOME:-/usr})

    local python_version=$(python3 --version 2> /dev/null | cut -d' ' -f 2)
    python_version=${python_version%.*}
    if [ "x${python_version}" == "x3.6" ] || [ "x${python_version}" == "x3.7" ] || \
        [ "x${python_version}" == "x3.8" ] ; then
        # Currently does not build with >= 3.9 API
        cmd+=(--with-python)
    fi

    if [ -d "/opt/libtorch" ] ; then
        cmd+=(--with-colvars-torch --torch-prefix /opt/libtorch)
    fi

    eval ${cmd[@]}

    if pushd ${dirname} ; then
        make -j$(nproc --all)
        ret_code=$?
        popd
    else
        ret_code=1
    fi

    if [ -n "${source_dir}" ] ; then
        popd
    fi

    return ${ret_code}
}


compile_namd_target "${@}"
