##############################################################################
# maali cygnet file for VASP
##############################################################################

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

# specify which PrgEnv we want to build the tool with
#MAALI_TOOL_CRAY_PRGENV="$MAALI_DEFAULT_CRAY_INTEL_PRGENV"
MAALI_TOOL_CRAY_PRGENV="$MAALI_DEFAULT_CRAY_GCC_PRGENV $MAALI_DEFAULT_CRAY_INTEL_PRGENV"

# specify which cpus to target
MAALI_TOOL_CRAY_CPU_TARGET="$MAALI_DEFAULT_CRAY_PES"

# specify which compilers we want to build the tool with
MAALI_TOOL_COMPILERS="$MAALI_DEFAULT_COMPILERS"

# 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
if [ $MAALI_TOOL_VERSION \< 5.4.4 ]; then
MAALI_TOOL_BUILD_DIR="$MAALI_BUILD_DIR/$MAALI_TOOL_NAME.$MAALI_TOOL_MAJOR_MINOR_VERSION"
else
MAALI_TOOL_BUILD_DIR="$MAALI_BUILD_DIR/$MAALI_TOOL_NAME.$MAALI_TOOL_VERSION"
fi

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

# tool pre-requisites
MAALI_TOOL_PREREQ="cray-fftw"
#vasp does not like craype-hugepages2M

# tool build pre-requisites - not added to the module, only needed for building (loaded after MAALI_TOOL_PREREQ)
MAALI_TOOL_BUILD_PREREQ="cray-mpich cray-libsci"

# 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 {

  # Unload for Intel MKL
  if [ "$MAALI_COMPILER_NAME" == "intel" ]; then
    maali_run "module unload cray-libsci"
  fi

  cd "$MAALI_TOOL_BUILD_DIR"

  maali_run "mkdir -p $MAALI_INSTALL_DIR/bin"

  if [ $MAALI_TOOL_MAJOR_MINOR_VERSION \< 5.4 ]; then

    SRC="${MAALI_TOOL_BUILD_DIR}"
    makefile=makefile.linux_ifc_P4

    # Compile VASP lib
    tar xf "$MAALI_SRC/$MAALI_TOOL_NAME.$MAALI_TOOL_MAJOR_VERSION.lib.tar.gz"
    cd "$MAALI_TOOL_NAME.$MAALI_TOOL_MAJOR_VERSION.lib"
    export FC='ftn'
    export CFLAGS='-Os'
    export CPP='gcc -E -P -C -DLONGCHAR $*.F >$*.f'
    if [ "$MAALI_COMPILER_NAME" == "intel" ]; then
      export FFLAGS='-Os -FI'
    elif [ "$MAALI_COMPILER_NAME" == "gcc" ]; then
      export FFLAGS='-O1'
      export FREE='-ffree-form -ffree-line-length-none -FR -lowercase'
      export NOFREE='-ffixed-form'
    fi
    maali_run "make -e -f $makefile"
    cd ${MAALI_TOOL_BUILD_DIR}

  else # >= 5.4

    SRC="${MAALI_TOOL_BUILD_DIR}/src"
    makefile=makefile

    if [ "$MAALI_COMPILER_NAME" == "intel" ]; then
      cp arch/makefile.include.linux_intel makefile.include
    else
      if [ $MAALI_TOOL_VERSION \< 5.4.4 ]; then
        cp arch/makefile.include.linux_gfortran makefile.include
      else
        cp arch/makefile.include.linux_gnu makefile.include
      fi
    fi
  fi

  # Fix buggy file.  5.3.2.  Fixed in 5.4.1.
  if [ $MAALI_TOOL_MAJOR_MINOR_VERSION == 5.3 ]; then
    sed -i -e '/INTEGER IP, LMBASE, ISPIRAL, ISPINOR, NLIIND, NIS, NT, LMMAXC, NI, INDMAX, L, IND/ s/L, IND/L, LM, IND/' ${SRC}/nonlr.F
  fi

  # Fix buggy file.  5.3.3
  if [ $MAALI_TOOL_MAJOR_MINOR_VERSION \< 5.4 ]; then
    sed -i -e '/do_dbg/ s/3I)/3I5)/' ${SRC}/spinsym.F
    sed -i -e "/'Hf','Ta','W'/ s/W/W /" ${SRC}/vdwforcefield.F
    sed -i -e '/WRITE (APP  , / s/I)/I5)/' ${SRC}/finite_diff.F
    sed -i -e '/write(7,/ s/(I,/(I5,/' ${SRC}/fcidump.F
  fi

  # Fixed in 5.4.1.
  if [ "$MAALI_COMPILER_NAME" == "gcc" ]; then
    if [ $MAALI_TOOL_MAJOR_MINOR_VERSION == 5.3 ]; then
      sed -i -e '/USE us/ s/USE us/USE us, only : setdij_, augmentation_charge/' ${SRC}/us.F
    fi
  fi

  # Compile VASP...

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

  export FC='ftn'
  # -heap-arrays used to be needed to stop runing out of memory.

  if [ "$MAALI_COMPILER_NAME" == "intel" ]; then
    #Note that we are using the fftw module and not Intel's fftw interface.

    export OFLAG='-O2 -ip'
    export OFLAG_HIGH='-O3 -ip'
    if [ $MAALI_TOOL_MAJOR_MINOR_VERSION \< 5.4 ]; then
      export FFLAGS='-FR -names lowercase -assume byterecl -align array32byte -align dcommons -align rec32byte '
      export CPP_='./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)'
      export CPP_PAWSEY='-DMPI -DHOST=\"Magnus\" -DIFC -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -Dkind8 -DMPI_BLOCK=64000 -Duse_collective -DscaLAPACK -Ddo_loops -Drandom_array -DnoSTOPCAR -DLONGCHAR '
    else
      export FFLAGS='-FR -names lowercase -assume byterecl -align array32byte -align dcommons -align rec32byte '
      export CPP_PAWSEY='-DMPI -DHOST=\"Magnus\" -DIFC -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DMPI_BLOCK=64000 -Duse_collective -DscaLAPACK -Duse_bse_te -Duse_shmem -Dtbdyn '
      export OBJECTS=''
#      export OBJECTS='fftmpiw.o fftmpi_map.o  fftw3d.o  fft3dlib.o'
    fi

    export FCL='${FC} -mkl=sequential'

    # Intel MKL
#    export FFTW_INC='$(MKLROOT)/include/fftw'
    export BLAS='-mkl=sequential'
    export LAPACK=''
    export SCALAPACK='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64'

# radial.F needs to be compiled with low optimisation with Intel 14.
# nonl.F does not like -fno-alias with Intel 14.
    if [ $MAALI_TOOL_MAJOR_MINOR_VERSION \< 5.4 ]; then
cat <<EOF >> ${SRC}/$makefile

radial.o : radial.F
	\$(CPP)
	\$(FC) \$(FFLAGS) -O1 -prec-div -c \$*\$(SUFFIX)

nonl.o : nonl.F
	\$(CPP)
	\$(FC) \$(FFLAGS) -O2 -ip -unroll-aggressive -opt-prefetch -use-intel-optimized-headers -no-prec-div -c \$*\$(SUFFIX)

EOF
    else
cat <<EOF >> ${SRC}/$makefile

radial.o : radial\$(SUFFIX)
	\$(FC) \$(FREE) \$(FFLAGS) -O1 -prec-div \$(INCS) -c \$*\$(SUFFIX)

EOF
    fi
  elif [ "$MAALI_COMPILER_NAME" == "gcc" ]; then
    export FFLAGS='-ffree-line-length-none -fno-second-underscore -FR -lowercase'
    if [ $MAALI_TOOL_MAJOR_MINOR_VERSION \< 5.4 ]; then
      export CPP_='./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)'
      export CPP_PAWSEY='-DMPI -DHOST=\"Magnus\" -DIFC -DCACHE_SIZE=4000 -Davoidalloc -Dkind8 -DMPI_BLOCK=64000 -Duse_collective -DscaLAPACK -Ddo_loops -Drandom_array -DnoSTOPCAR -DLONGCHAR '
    else
      export CPP_PAWSEY='-DMPI -DHOST=\"Magnus\" -DIFC -DCACHE_SIZE=4000 -Davoidalloc -DMPI_BLOCK=64000 -Duse_collective -DscaLAPACK -Duse_bse_te -Dtbdyn'
    fi
    export OFLAG='-O2'
    export FC='ftn -ffree-line-length-none'
    export FCL='${FC}'

    # Cray libsci
    export BLAS=''
    export LAPACK=''
    export SCALAPACK=''

    export OBJECTS=''
    export INCS=''

  fi
  # End of compiler-specific options.
  ##################################################

  if [ $MAALI_TOOL_MAJOR_MINOR_VERSION \< 5.4 ]; then
    export LIB="-Lvasp.5.lib -ldmy ${MAALI_TOOL_BUILD_DIR}/vasp.5.lib/linpack_double.o -L\$(FFTW_DIR) -lfftw3 \$(SCALAPACK) \$(LAPACK) \$(BLAS)"
    export INCS='-I$(FFTW_INC)'
  elif [ $MAALI_TOOL_VERSION \< 5.4.4 ]; then
    export LLIBS="-L\$(FFTW_DIR) -lfftw3 \$(SCALAPACK) \$(LAPACK) \$(BLAS)"
    export INCS='-I$(FFTW_INC)'
  else
    export FFTW=`echo $FFTW_DIR | sed 's/\/lib//'`
#    export FFTW=$FFTW_DIR
#    export MPI_INC=/opt/gfortran/openmpi-1.10.2/install/ompi-1.10.2-GFORTRAN-5.4.1/include

  fi
  export FFT3D='fftmpiw.o fftmpi_map.o  fftw3d.o  fft3dlib.o'
  export CC_LIB='${CC}'

  ##################################################
  # Compile it without additional options.

  echo ${VASP_VERSION} > ${MAALI_INSTALL_DIR}/VERSION

  export CPP_OPTIONS='$(CPP_PAWSEY)'

  if [ $MAALI_TOOL_MAJOR_MINOR_VERSION \< 5.4 ]; then
    export CPP='$(CPP_) $(CPP_PAWSEY) -DNGZhalf'
    maali_run "make -e -f $makefile clean"
    maali_run "make -e -f $makefile"
    maali_run "install -m 750 -g vasp vasp $MAALI_INSTALL_DIR/bin/vasp"
  else
    maali_run "make -e -f $makefile veryclean"
    maali_run "make -e -f $makefile"
    maali_run "install -m 750 -g vasp bin/vasp_gam $MAALI_INSTALL_DIR/bin"
    maali_run "install -m 750 -g vasp bin/vasp_ncl $MAALI_INSTALL_DIR/bin"
    maali_run "install -m 750 -g vasp bin/vasp_std $MAALI_INSTALL_DIR/bin"
  fi

  ##################################################
  # This would be a great place to compile additional VASP binaries with customisations.


  ##################################################
  # if this is a system build we need to restrict it to the appropriate group
  if [ "$MAALI_SYSTEM_BUILD" == "YES" ]; then
    maali_run "chmod 750 $MAALI_INSTALL_DIR"
    maali_run "chgrp $MAALI_MODULE_RESTRICT_GROUP $MAALI_INSTALL_DIR"

    maali_run "chmod 750 $MAALI_INSTALL_DIR/bin"
    maali_run "chgrp -R $MAALI_MODULE_RESTRICT_GROUP $MAALI_INSTALL_DIR/bin"
  fi

}

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