quantum_package/scripts/qpackage

#!/bin/bash
# 
# Runs the programs.
# Thu Jun 26 23:40:20 CEST 2014

# Check environment
###################

if [[ -z $QPACKAGE_ROOT ]]
then
   echo "Error:"
   echo "QPACKAGE_ROOT environment variable is not set."
   echo "source quantum_package.rc"
   exit 1
fi

# List of executables
#####################

declare -A EXECUTABLES
for EXE in $(find $QPACKAGE_ROOT/src -type f -executable | grep -e "$QPACKAGE_ROOT/src/[^/]*/[^/]*$")
do
  EXECUTABLES[$(basename ${EXE})]="${EXE}"
done

function print_list()
{
  echo
  echo "Available programs:"
  echo
  for EXE in ${!EXECUTABLES[@]}
  do
    printf " * %-30s [ %s ]\n" $EXE ${EXECUTABLES[$EXE]}
  done | sort
  echo
}

# Help message
##############

function print_help()
{
  cat << EOF

Usage:
   qpackage -h | --help
   qpackage -l | --list
   qpackage run <program> <EZFIO_input>
   qpackage reset <EZFIO_input>

Options:
   -h  --help       Print help message
   -l  --list       List executables

EOF
}

ARGS=$(getopt -o "hl" -l "help,list" -n $0 -- "$@")

[[ $? -eq 0 ]] || exit 1

eval set -- "$ARGS"

while true
do
  case "$1" in
    -h|--help)
      print_help
      exit 0
      shift ;;

    -l|--list)
      print_list
      exit 0
      shift ;;

    --)
      shift
      break;;
  esac
done

# Run commands
##############

function run()
{
  # run $EXE $EZFIO
  # Starts the executable in one process and
  # displays the output files in stdout
  if [[ -z $1 ]] ; then
    echo "Please specify which executable to run"
    print_list
    exit 1
  fi
  EXE=${EXECUTABLES[$1]}
  EZFIO=$2
  if [[ -z $EXE ]] ; then
    echo "Executable $1 not found"
    exit 1
  fi
  if [[ -z $EZFIO ]] ; then
    echo "Please specify an EZFIO directory"
    exit 1
  fi
  date
  rm -rf -- ${EZFIO}/output
  ${QPACKAGE_ROOT}/scripts/follow_output.py ${EZFIO} &
  PID=$!
  ${EXE} ${EZFIO} 
  kill -2 $PID
  if [[ $(jobs | wc -l) -gt 0 ]] 
  then
    sleep 1
    kill -9 $PID
  fi
  wait
  date
}

function reset()
{
  # reset $EZFIO
  EZFIO=$1
  if [[ -z ${EZFIO} ]] ; then
    echo "Please specify an EZFIO directory"
    exit 1
  fi
  rm -rf -- ${EZFIO}/output/*.rst
  rm -rf -- ${EZFIO}/determinants/{n_det,psi_det.gz,psi_coef.gz}
}

COMMAND=$1
shift

case "${COMMAND}" in
  run)
    run $1 $2
    ;;
  reset)
    reset $1 
    ;;
  *)
    print_help
    ;;
esac