QuantumPackage/etc/qp.rc

# Configuration of the qp shell command

if [[ "$(ps -p $$ -ocomm=)" == "zsh" ]] ; then
  autoload bashcompinit
  bashcompinit
fi

source ${QP_ROOT}/etc/ezfio.rc

function _qp_usage()
{
  cat << EOF
qp - Shell function of the qpsh shell

Usage:

  EZFIO access:

    qp set_file EZFIO_DIR          Sets the current EZFIO directory.

    qp unset_file                  Unsets the current EZFIO directory.

    qp has <module> <parameter>    If the <module>/<parameter> is set in the
                                   EZFIO directory, returns 1. Otherwise returns 0.

    qp get <module> <parameter>    Returns the value of <module>/<parameter>.

    qp set <module> <parameter> [<value>] 
                                   Sets the value of <module>/<parameter>. If the
                                   value is not given in the command line it is read
                                   from the standard input.

  Running programs:

    qp (run|srun|mpirun) <program>
    qp stop

  Getting help:

    qp man (<program>|<qp_command>)

  Running quantum package commands:

    qp convert_output_to_ezfio      
    qp create_ezfio                 
    qp plugins                      The corresponding commands start with "qp_".
    qp reset                        To get help for a command <qp_command>, run
    qp set_frozen_core                <qp_command> --help
    qp set_mo_class
    qp update

EOF
}


function qp()
{
  case $1 in
    -h|--help)
      _qp_usage ;;

    "set_file")
        if [[ -d ${2} ]] ; then
           ezfio "$@"
        else
           >&2 echo "qp: ${2} not found"
        fi;;

    "unset_file")
        unset EZFIO_FILE
      ;;

    "has"|"set"|"get")
        ezfio "$@"
      ;;

    "create_ezfio")
      shift
      NAME=$(qp_create_ezfio "$@")
      if [[ -d $NAME ]] ; then
        [[ -d $EZFIO_FILE ]] && ezfio unset_file
        ezfio set_file $NAME
      else
        qp_create_ezfio -h | more
      fi
      unset _ARGS
      ;;

    "man")
      shift
      man $QP_ROOT/man/${1}.?
      ;;

    "prompt")
      shift
      python3 $QP_ROOT/scripts/hello.py
      function _check_ezfio() {
        if [[ -d ${EZFIO_FILE} ]] ; then
          printf "\e[0;32m|${EZFIO_FILE}>\e[m"
        else
          printf "\e[0;31m|${EZFIO_FILE}>\e[m"
        fi
      }
      PS1="\$(_check_ezfio)\n$PS1"
      ;;

    "plugins"|"update"|"convert_output_to_ezfio")
      COMMAND='qp_$@'
      eval "$COMMAND"
      unset COMMAND
      ;;

    "test")
      shift
      qp_test $@
      ;;

    *)
      which "qp_$1" &> /dev/null
      if [[ $? -eq 0 ]] ; then
        COMMAND='qp_$@'
        eval "$COMMAND" "${EZFIO_FILE}"
        unset COMMAND
      else
         _qp_usage
      fi
      ;;
  esac

}


function _get_basis_sets () {
  ( qp_create_ezfio -b show \
  | tr ' ' ':' \
  | while IFS= read -r LINE ; do
      printf '%s\n' ${LINE}
    done
  (cd ${QP_ROOT}/data/basis/ ; \ls)
  ) | sort | uniq
}



_qp_Complete()
{
  local cur

  COMPREPLY=()
  cur="${COMP_WORDS[COMP_CWORD]}"
  first="${COMP_WORDS[1]}"
  prev="${COMP_WORDS[COMP_CWORD-1]}"
  prev2="${COMP_WORDS[COMP_CWORD-2]}"

  case "${first}" in
      update)
        COMPREPLY=( $(compgen -W "-h" -- $cur ) )
        return 0
        ;;
      man)
        COMPREPLY=( $(compgen -W "$(cd ${QP_ROOT}/man ; \ls | sed 's/\.1//')" -- $cur ) )
        return 0
        ;;
      convert_output_to_ezfio)
        COMPREPLY=( $(compgen -W "-o $(\ls)" -- ${cur} ) )
        return 0
        ;;
      create_ezfio)
        case "${prev}" in
          create_ezfio)
            COMPREPLY=( $(compgen -W "-b -a -c -d -h -m -o -p -x $(\ls)" -- $cur ) )
            return 0
            ;;
          -m|-d|-c)
            COMPREPLY=( $(compgen -W "" -- $cur ) )
            return 0;;
          -b)
            COMPREPLY=( $(compgen -W "$(ls ${QP_ROOT}/data/basis)" -- $cur ) )
            return 0
            ;;
          -p)
            COMPREPLY=( $(compgen -W "$(cd ${QP_ROOT}/data/pseudo ; \ls)" -- $cur ) )
            return 0
            ;;
          *)
            COMPREPLY=( $(compgen -W "-b -a -c -d -h -m -o -p -x $(\ls)" -- $cur ) )
            return 0
            ;;
        esac;;
      set_file)
        # Array to store directory names
        dirs=""

        # Find directories containing "ezfio/.version" file recursively
        for i in $(find . -name ezfio | sed 's/ezfio$/.version/')
        do
          dir_name=${i%/.version}  # Remove the ".version" suffix
          dir_name=${dir_name#./}  # Remove the leading "./"
          dirs+="./$dir_name "
        done

        COMPREPLY=( $(compgen -W "$dirs" -- ${cur} ) )
        return 0
        ;;
      plugins)
        case "${prev}" in
          plugins)
            COMPREPLY=( $(compgen -W "list download install uninstall create" -- $cur ) )
            return 0
            ;;
          list)
            COMPREPLY=( $(compgen -W "-i -u -q" -- $cur ) )
            return 0;;
          download)
            COMPREPLY=( $(compgen -W "https://github.com/ https://gitlab.com/ git@github.com: git@gitlab.com: http:// https://" -- $cur ) )
            return 0;;
          install)
            COMPREPLY=( $(compgen -W "$(qp_plugins list -u)" -- $cur ) )
            return 0;;
          uninstall)
            COMPREPLY=( $(compgen -W "$(qp_plugins list -i)" -- $cur ) )
            return 0;;
          remove)
            COMPREPLY=( $(compgen -W "$(qp_plugins list -i)" -- $cur ) )
            return 0;;
          create)
            COMPREPLY=( $(compgen -W "-n " -- $cur ) )
            return 0;;
          *)
            COMPREPLY=( $(compgen -W "$( \ls ; cd ${QP_ROOT}/src ; \ls )" -- $cur ) )
            return 0
            ;;
        esac;;
      test)
        COMPREPLY=( $(compgen -W "-v -a " -- $cur ) )
        return 0
        ;;
      *)
        COMPREPLY=( $(compgen -W 'plugins set_file \
                                   unset_file man \
                                   create_ezfio \
                                   test \
                                   convert_output_to_ezfio \
                                   -h update' -- $cur ) )

  esac

  if [[ -n ${EZFIO_FILE} && -d ${EZFIO_FILE} ]]
  then

    case "${prev2}" in
      set|has|get)
        if [[ ${prev} == "qp" ]] ; then
          COMPREPLY=( $(compgen -W "plugins set reset set_frozen_core set_mo_class" -- $cur ) )
        elif [[ ! -d ${EZFIO_FILE}/${prev} ]] ; then
          COMPREPLY=( $(compgen -W "" -- $cur ) )
        else
          COMPREPLY=( $(compgen -W "$(cd ${EZFIO_FILE}/${prev} ; \ls | sed 's/\.gz//' )" -- $cur ) )
        fi
        return 0
        ;;
    esac

    case "${first}" in
      run|srun|mpirun)
        COMPREPLY=( $(compgen -W "-h $(cat ${QP_ROOT}/data/executables | cut -d ' ' -f 1)" -- $cur ) )
        return 0
        ;;
      reset)
        COMPREPLY=( $(compgen -W "-h -m -a -d" -- $cur ) )
        return 0
        ;;
      unset_file|set_frozen_core)
        COMPREPLY=()
        return 0
        ;;
      set_mo_class)
        COMPREPLY=( $(compgen -W "-h -c -i -a -v -d -q" -- $cur ) )
        return 0
        ;;
      set|has|get)
        COMPREPLY=( $(compgen -W "$(cd ${EZFIO_FILE} ; \ls -d */ | sed 's|/||g')" -- $cur ) )
        return 0
        ;;
      edit)
        COMPREPLY=( $(compgen -W "-h -c -n -s" -- $cur ) )
        return 0
        ;;
      *)
        COMPREPLY+=( $(compgen -W 'has get set edit \
                                  run srun mpirun set_frozen_core \
                                  reset set_mo_class ' \
                                  -- $cur ) )
        return 0
        ;;
    esac

  fi
}

complete -F _qp_Complete qp