ABINIT-9.6.2-intel_install

#!/usr/bin/env bash

###############################################
# Installing ABINIT Version 9.6.2 using Intel Compilers and MPI.
#
# by Brian Alston, July 2022.
#


NAME=${NAME:-abinit}

COMPILER_TAG=${COMPILER_TAG:-intel-2018}
VERSION=${VERSION:-9.6.2}
INSTALL_PREFIX=${INSTALL_PREFIX:-/shared/ucl/apps/ABINIT/${VERSION}/${COMPILER_TAG}}
SRC_ARCHIVE=${SRC_ARCHIVE:-https://www.abinit.org/sites/default/files/packages/${NAME}-${VERSION}.tar.gz}

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

require compilers/intel/2018/update3
require mpi/intel/2018/update3/intel
require fftw/3.3.8-impi/intel-2018
require hdf/5-1.10.2-impi/intel-2018
require netcdf/4.9.0/intel-2018-update3
require netcdf-fortran/4.5.4/intel-2018-update3
require libxc/4.2.3/intel-2018
require python3/recommended

# Build in Scratch as we need the log output from make to run some of the tests.

cd ~/Scratch
mkdir -p ${NAME}_build
cd ${NAME}_build
/bin/rm -f ${NAME}-${VERSION}.tar.gz
wget ${SRC_ARCHIVE}
tar -xvf ${NAME}-${VERSION}.tar.gz
cd ${NAME}-${VERSION}

# remove previous build directory if it exists.
/bin/rm -rf build
mkdir -p build
cd build
../configure FC=mpiifort F90=mpiifort --prefix=${INSTALL_PREFIX} --with-netcdf="`nc-config --prefix`" --with-netcdf-fortran="`nf-config --prefix`" 2>&1 | tee configure-log

# Build and install
make 2>&1 | tee make-log
make install

# Copy source tree as it contains examples and tutorials.

cd ../..
cp -r ${NAME}-${VERSION} ${INSTALL_PREFIX}/