#!/bin/bash -l

vpkg_require cmake/default openmpi/4.1.4:intel-oneapi-2023

PREFIX="${G_INSTALL_PREFIX}"

CPU_GMX_SIMD=AVX2_256

BASE_BUILD_FLAGS="
    -DCMAKE_BUILD_TYPE=Release
    -DGMX_SIMD=${CPU_GMX_SIMD}
    -DGMX_FFT_LIBRARY=mkl
    -DMKL_MPI=openmpi
    -DBUILD_SHARED_LIBS=OFF
    -DGMX_PREFER_STATIC_LIBS=ON
"
# BASE_BUILD_FLAGS="$BASE_BUILD_FLAGS -DGMX_GPU=SYCL"
#    -DMKL_INCLUDE_DIR=$MKLROOT/include
#    -DMKL_LIBRARIES=-mkl=sequential
#"

build_variant()
{
    local DBL=$1 MPI=$2
    local build_dir=""
    local build_flags=""

    if [ $DBL -ne 0 ]; then
        build_dir="double"
	build_flags="${build_flags} -DGMX_DOUBLE=on"
    else
        build_dir="single"
        build_flags="${build_flags} -DGMX_DOUBLE=off"
    fi
    if [ $MPI -eq 0 ]; then
        build_dir="${build_dir}-thread"
        build_flags="${build_flags} -DGMX_MPI=off -DGMX_THREAD_MPI=on -DCMAKE_DISABLE_FIND_PACKAGE_MPI=on"
        CC=icx CXX=icpx FC=ifx
    else
        build_dir="${build_dir}-mpi"
        build_flags="${build_flags} -DGMX_MPI=on -DGMX_THREAD_MPI=off"
	CC=mpicc CXX=mpicxx FC=mpifort
    fi
    [ -d "build-${build_dir}" ] && rm -rf "build-${build_dir}"
    mkdir "build-${build_dir}" ; pushd "build-${build_dir}"
    CC=$CC CXX=$CXX FC=$FC \
        cmake \
	    -DCMAKE_INSTALL_PREFIX="${PREFIX}/${build_dir}" \
            $BASE_BUILD_FLAGS $build_flags \
	../..
    if [ $? -eq 0 ]; then
        make -j 20
        if [ $? -eq 0 ]; then
            make install
        fi
    fi
    popd
}

##
## SYCL only supports single precision.
##
#             DOUBLE?    MPI?
#build_variant 0          0
#build_variant 1          0
#build_variant 0          1
build_variant 1          1