quantum-espresso-6.2_install

#!/usr/bin/env bash
#
# Note that pw_pawatom test will probably fail, so can do second run without tests:
# RUN_TESTS="no" ./quantum-espresso-6.1_install
#
# Includes building d3q add-on

NAME=${NAME:-quantum-espresso}
VERSION=${VERSION:-6.2.1}
INSTALL_PREFIX=${INSTALL_PREFIX:-/shared/ucl/apps/$NAME/$VERSION/$COMPILER_TAG}
SHA256=${SHA256:-6cdd4c8883b4a2262ac98ea452f845ed935294b3988a84b238d833558eb90f0c}
SRC_ARCHIVE=${SRC_ARCHIVE:-http://qe-forge.org/gf/download/frsrelease/247/1132/qe-${VERSION}.tar.gz}
BUILD_DIR=${BUILD_DIR:-$(mktemp -d -p /dev/shm -t ${NAME}-build.XXXXXXXX)}
COMPILE_FLAGS=${COMPILE_FLAGS:-"-fp-model strict"}
RUN_TESTS=${RUN_TESTS:-"yes"}

set -o errexit -o nounset

# module prereqs for building
dirname=$(dirname $0 2>/dev/null)
INCLUDES_DIR=${INCLUDES_DIR:-${dirname}/includes}
source ${INCLUDES_DIR}/require_inc.sh
prereq gcc-libs
prereq compilers/intel
prereq mpi/intel

cd $BUILD_DIR
echo "Starting to build in: $BUILD_DIR"

wget $SRC_ARCHIVE
archive=$(basename "$SRC_ARCHIVE")

CHECKSUM=`sha256sum $archive| awk '{print $1}'`

if [ "$SHA256" == "$CHECKSUM" ]
then

  tar -xvf $archive
  cd qe-${VERSION}

  # Should probably add this to the MKL module but it needs to be set either way
  export CPATH=$MKLROOT/include/fftw:$CPATH

  ./configure --prefix=${INSTALL_PREFIX} FFLAGS="${COMPILE_FLAGS}" --enable-parallel --with-scalapack=intel FFT_LIBS=-lfftw3xf_intel
  
  # want and couple not compilable with 6.2.1
  make all w90 want west couple gui epw d3q 2>&1 | tee make.log
  if [ "$RUN_TESTS" == "yes" ]
  then
    echo "Running tests: pw_pawatom expected to fail (benchmark is serial multithreaded 4)"
    make test-suite 2>&1 | tee test.log
  fi
  make install 

  # need to copy the whole PWgui directory into the install location
  pwguidir=$(find . -maxdepth 1 -type d -iname 'pwgui*')
  cp -r $pwguidir $INSTALL_PREFIX
  cp -r $pwguidir/pwgui $INSTALL_PREFIX/bin

  echo "Installed to: $INSTALL_PREFIX"

else
  echo "Hash mismatch."
  echo "Expected: $SHA256"
  echo "Got: $CHECKSUM"
fi