qp2/bin/qp_stop

#!/bin/bash 
#
# Stops a running calculation in a clean way.
#
# Fri Jan 18 16:58:11 CET 2019
#

# Check the QP_ROOT directory
if [[ -z ${QP_ROOT} ]] ; then
  echo "The QP_ROOT environment variable is not set."
  echo "Please reload the quantum_package.rc file."
  exit 1
fi

TEMP=$(getopt -o cqhs -l soft,cancel,query,help -n $0 -- "$@") || exit 1
eval set -- "$TEMP"

function help() {
  cat << EOF
Stops a running QP calculation.

Usage:

    $(basename $0) [-chqs] EZFIO_DIR

Arguments:

    EZFIO_DIR       EZFIO directory

Options:

  -c  --cancel   Cancel qp_stop order
  -h  --help     Print the help message
  -q  --query    Ask if EZFIO_DIR was requested to stop
  -s  --soft     Terminate the current step, but don't kill
                 the program

EOF
  exit 0
}

function error() {
    >&2 echo "$(basename $0): $@"
    exit 2
}


while true ; do
    case "$1" in
        -h|-help|--help)
            help
            exit 0;;
        -c|--cancel)
            c_opt=1
            ;;
        -q|--query)
            q_opt=1
            ;;
        -s|--soft)
            s_opt=1
            ;;
        --) shift ; break ;;
        *)
            error $(basename $0)": unknown option $1, try --help"
            exit 2;;
    esac
    shift
done

if [[ -z $1 ]] ; then
   help 
   error "EZFIO directory not specified"
fi

if [[ ! -d $1 ]] ; then
   error "EZFIO directory not found"
fi

ezfio=$1
if [[ -z $s_opt ]] ; then
  qpstopfile=${ezfio}/work/qpkill 
else
  qpstopfile=${ezfio}/work/qpstop 
fi

if [[ -n ${c_opt} ]] ; then
  rm --force  ${qpstopfile}
elif [[ -n ${q_opt} ]] ; then
  if [[ -f ${qpstopfile} ]] ; then
    echo "${ezfio} was requested to stop"
    exit 0
  else 
    echo "${ezfio} was not requested to stop"
    exit 1
  fi
else
  echo "...${ezfio} is requested to stop..."
  touch ${qpstopfile}
fi