CPMD_Intel_MPI_install

#!/usr/bin/env bash

###############################################
# Installing CPMD: MPI with Intel compilers
#
# by Brian Alston, May 2017 
#
# Using Ian's require function to load modules
#
# Will need modules: see list of modules below.

VERSION=${VERSION:-4.1}
PLATFORM=${PLATFORM:-INTEL-MPI}
INSTALL_PREFIX=${INSTALL_PREFIX:-/shared/ucl/apps/CPMD/$VERSION/Intel-MPI}
SRC_ARCHIVE_CPMD=${SRC_ARCHIVE_CPMD:-cpmd-v$VERSION.tar.gz}
SRC_ARCHIVE_CPMD2CUBE=${SRC_ARCHIVE_CPMD2CUBE:-cpmd2cube.tar.gz}
SRC_ARCHIVE_LOCATION=${SRC_ARCHIVE_LOCATION:-/shared/ucl/apps/CPMD/sources/}
PATCHES="patch_3808-3812.txt patch_3812-3813.txt patch_3815-3816.txt"
LOG_LOCATION=${LOG_LOCATION:-~/Software/CPMD}

export PATH=$INSTALL_PREFIX/bin:$PATH

dirname=$(dirname $0 2>/dev/null || pwd)
INCLUDES_DIR=${INCLUDES_DIR:-${dirname}/includes}
source ${INCLUDES_DIR}/module_maker_inc.sh
source ${INCLUDES_DIR}/require_inc.sh

require rcps-core/1.0.0
require compilers/intel
require mpi/intel

if [ ! -f $SRC_ARCHIVE_LOCATION/$SRC_ARCHIVE_CPMD ]
then
    echo ""
    echo "***** ERROR: Cannot find CPMD archive"
    echo ""
    echo "You need to download the CPMD source archive from the CPMD download portal"
    echo "(http://cpmd.org/download) using your license login. Note: both Latest"
    echo "Distribution and pathes are needed. Also the additional packages: "
    echo "cpmd2cube.tar.gz."
    echo "Place them somewhere in your file-system and set the SRC_ARCHIVE_*"
    echo "variables appropriately."
    echo ""
    exit 1
fi


temp_dir=`mktemp -d -p /dev/shm`
cd $temp_dir

# Firstly CPMD

echo "***** Building CPMD ..."

# Unpack source archive, apply patches and configure for building in install location.
 
tar xvzf $SRC_ARCHIVE_LOCATION/$SRC_ARCHIVE_CPMD
cd CPMD

for p in $PATCHES
do
    echo "Applying patch $p ..."
    patch -p0 < $SRC_ARCHIVE_LOCATION/$p
done

INSTALL_LOC=$INSTALL_PREFIX
mkdir -p $INSTALL_LOC
./configure.sh -DEST=$INSTALL_LOC LINUX-X86_64-INTEL-MPI

cd $INSTALL_LOC

# Need to fix Makefile before building on Legion/Grace/Thomas

cp Makefile Makefile_orig
sed -e '/CPP =/s/-C//' -e '/FC = /s/mpif90/mpiifort/' -e '/LD =/s/mpif90/mpiifort/' Makefile_orig > Makefile

# Build in install location.

echo "Compiling ..."
make 2>&1 | tee $LOG_LOCATION/CPMD_build.log_`date +%d.%m.%Y-%H.%M`

echo ""
echo "***** Building cpmd2cube ..."

# Unpack source archive, and configure for building in install location.

cd $temp_dir
tar xvzf $SRC_ARCHIVE_LOCATION/$SRC_ARCHIVE_CPMD2CUBE
cd cpmd2cube
mkdir -p $INSTALL_LOC/cpmd2cube

./Configure -DEST=$INSTALL_LOC/cpmd2cube -m Linux-PC-IFORT

cd  $INSTALL_LOC/cpmd2cube

# Need to fix Makefile before building on Legion/Grace/Thomas

cp Makefile Makefile_orig
sed -e '/^LFLAGS/s/-i-static/-static-intel/' Makefile_orig > Makefile

# Build in install location

echo "Compiling cpmd2cube ..."
make 2>&1 | tee $LOG_LOCATION/cpmd2cube_build.log_`date +%d.%m.%Y-%H.%M`
mv cpmd2cube.x cutcube.x trimcube.x ../bin

echo "Finished."