##############################################################################
# maali cygnet file for VASP
##############################################################################
# !!!!! WARNING !!!!!!
# Parallel compilation of this software does not behave correctly. Compile with only one core.
# !!!!!!!!!!!!!!!!!!!!
read -r -d '' MAALI_MODULE_WHATIS << EOF

The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic
scale materials modelling, e.g. electronic structure calculations and
quantum-mechanical molecular dynamics, from first principles.

For further information see https://www.vasp.at/

EOF

MAALI_TOOL_CPU_TARGET="$MAALI_DEFAULT_CPU_TARGET"

# specify which compilers we want to build the tool with
## NOTE on GCC compiler: at present the CPU component of the build can only be performed 
## with gcc/9.2.0, and the GPU component can only be built with gcc/8.3.0, 
## so there is a double module swap in the maali_build function below
MAALI_TOOL_COMPILERS="$MAALI_DEFAULT_GCC_COMPILERS"
MAALI_TOOL_CUDA_COMPILERS="$MAALI_DEFAULT_CUDA_COMPILERS"

MAALI_TOOL_MPI_COMPILERS="$MAALI_DEFAULT_CUDAMPI_COMPILERS"

MAALI_CUDA_BUILD_ONLY=1

# URL to download the source code from
MAALI_URL=""

# Be sure to put the patches into the tarball rather than using maali.
# The directory name within the tarball should be vasp.$MAALI_TOOL_MAJOR_MINOR_VERSION.  E.g. vasp.5.3 and not vasp.5.3.5.
# Location of the source code.
MAALI_DST="$MAALI_SRC/$MAALI_TOOL_NAME.$MAALI_TOOL_VERSION.tar.gz"

# put a string here to help identify the patch level.
#VASP_VERSION='5.4.4.18Apr17'

# where the unpacked source code is located
MAALI_TOOL_BUILD_DIR="$MAALI_BUILD_DIR/$MAALI_TOOL_NAME.$MAALI_TOOL_VERSION"

# type of tool (eg. apps, devel, python, etc.)
MAALI_TOOL_TYPE="apps"

# tool pre-requisites
MAALI_TOOL_PREREQ="intel-mkl/2019.0.5 intel-tbb/2019.0.5 magma-gpu/2.5.3 fftw/3.3.8"

# for auto-building module files
MAALI_MODULE_SET_PATH=1

# restrict the module to a specified group
MAALI_MODULE_RESTRICT_GROUP='vasp'

##############################################################################

function maali_build {
    cd "$MAALI_TOOL_BUILD_DIR"
    maali_run "mkdir -p $MAALI_INSTALL_DIR/bin"
    # Have to swap because some fortran code gives error with previous gcc versions.. 
    module swap gcc gcc/9.2.0
    export CUDA_ROOT=$MAALI_CUDA_HOME
    export MAGMA_ROOT=$MAALI_MAGMA_HOME
    sed -e '6 i -DCMAKE_Fortran_COMPILER_SUPPORTS_CONTIGUOUS=FALSE\\'\
        -e 's|/opt/gfortran/libs/|${MAALI_SYSTEMINTELTBB_HOME}/lib/intel64/gcc4.7 -L ${MAALI_SYSTEMINTELMKL_HOME}/lib/intel64|'\
        -e 's/-lrefblas/-ltbb -lmkl_tbb_thread -lmkl_intel_lp64 -lmkl_cdft_core -lmkl_blacs_openmpi_lp64 -lmkl_core -lmkl_blas95_lp64/g'\
        -e 's/-ltmglib -llapack/-lmkl_lapack95_lp64/'\
        -e 's/-lscalapack $(BLACS)/-lmkl_scalapack_lp64/'\
        -e 's|?= /opt/gfortran/fftw-3.3.4-GCC-5.4.1|= ${FFTW_HOME}|'\
        -e 's|?= /usr/local/cuda|=$(CUDA_HOME)|'\
        -e 's/-lcuda / /'\
        -e '77 d'\
        -e '78 d'\
        -e '80 d'\
        -e 's/_30/_60/g'\
        arch/makefile.include.linux_gnu > makefile.include
    maali_run "make all"
    module swap gcc $MAALI_COMPILER
    maali_run "make gpu"
    maali_run "make gpu_ncl"
    mv bin/* $MAALI_INSTALL_DIR/bin
}

##############################################################################