FHIaims-210716_3-ICW_install

#!/usr/bin/env bash

###############################################
# Installing FHI-aims Release 210716_3
#
# For Imperial College Wolpert Group on Young - lgfhaimw
#
# by Brian Alston, June 2022.
#
# Note: needs to be installed using ccspap2

NAME=${NAME:-fhi-aims}

# Aimsclub research group name 
ACG=${ACG:-ic-wg}

COMPILER_TAG=${COMPILER_TAG:-intel-2018}
VERSION=${VERSION:-210716_3}
INSTALL_PREFIX=${INSTALL_PREFIX:-/shared/ucl/apps/FHI-aims/${ACG}/${VERSION}/${COMPILER_TAG}}
SRC_ARCHIVE=${SRC_ARCHIVE:-/shared/ucl/apps/FHI-aims/install-archives/${NAME}.${VERSION}.tgz}
APP_GROUP=${APP_GROUP:-lgfhaimw}

WHEREAMI=${WHEREAMI:-$(/shared/ucl/apps/cluster-bin/whereami)}

set -e

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

cluster=$WHEREAMI

if [ "$cluster" != "young" ]
then
    echo ""
    echo "Not on Young - aborted."
    echo ""
    echo "Script for installing FHI-aims on Young only for Imperial College Wolpert group"
    echo ""
    exit 1
fi

if [ ! -f $SRC_ARCHIVE ]
then
    echo ""
    echo "*** ERROR: Cannot find FHI-aims install archive"
    echo ""
    echo "You need to download the FHI-aims installer from the the FHI-aims members area. You"
    echo "MUST have a valid FHI-aims license to be able to do this."
    echo ""
    echo "Place it somewhere in your file-system and set the SRC_ARCHIVE variable appropriately."
    echo ""
    exit 1
fi

require compilers/intel/2018/update3
require mpi/intel/2018/update3/intel
require cmake/3.21.1

# Build in place

mkdir -p ${INSTALL_PREFIX}
cd ${INSTALL_PREFIX}
tar -xvf ${SRC_ARCHIVE}
cd ${NAME}.${VERSION}

# remove previous build directory if it exists.
/bin/rm -rf build
mkdir -p build
cd build

# Copy template CMAKE config file to build dir. and update for UCL
cp ../initial_cache.example.cmake .
sed -i.bak "/^set(CMAKE_Fortran_COMPILER/s|mpif90|/shared/ucl/apps/intel/2018.Update3/impi/2018.3.222/intel64/bin/mpif90|" initial_cache.example.cmake
sed -i.bak2 "/^set(LIB_PATHS/s|/opt/intel/mkl/lib/intel64|/shared/ucl/apps/intel/2018.Update3/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64|" initial_cache.example.cmake

# Configure for standard build
cmake -C initial_cache.example.cmake ..

# Build and install
make
mkdir -p ../bin
cp aims.${VERSION}.scalapack.mpi.x ../bin/

# Set ownership and access permissions to reseved application group only.

cd ${INSTALL_PREFIX}/..
chgrp -R ${APP_GROUP} ${COMPILER_TAG}
chmod -R o-rwx ${COMPILER_TAG}