quantum_package/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()
{
  echo "
Usage:
  qp set_file    EZFIO_DIRECTORY
  qp unset_file

  qp has         DIRECTORY   ITEM
  qp get         DIRECTORY   ITEM
  qp set         DIRECTORY   ITEM  VALUE  : Scalar values
  qp set         DIRECTORY   ITEM         : Array values read from stdin

  qp run         PROGRAM
  qp man         PROGRAM   
  qp srun        PROGRAM
  qp mpirun      PROGRAM

  qp set_frozen_core

  qp create_ezfio_from_xyz 
  qp convert_output_to_ezfio
  qp update
  qp set_mo_class
  qp plugins
"
}


function qp()
{
  case $1 in
    "has"|"set"|"get"|"set_file"|"unset_file")
        ezfio "$@"
      ;;

    "set_frozen_core")
      shift
      qp_set_frozen_core "$@" ${EZFIO_FILE}
      ;;

    "create_ezfio_from_xyz")
      shift
      # Replace ':' by spaces
      for arg in $@ ; do
        case $arg in
          -*)
          _ARGS+=("${arg}") ;;
          *) 
          _ARGS+=("\"${arg//:/ }\"") ;;
        esac
      done
      NAME=$(eval "qp_create_ezfio_from_xyz ${_ARGS[@]}")
      if [[ -d $NAME ]] ; then
        [[ -d $EZFIO_FILE ]] && ezfio unset_file
        ezfio set_file $NAME
      else
        qp_create_ezfio_from_xyz -h | more
      fi
      unset _ARGS
      ;;

    "convert_output_to_ezfio")
      shift
      qp_convert_output_to_ezfio "$@"
      ;;

    "set_mo_class")
      shift
      qp_set_mo_class "$@" -- ${EZFIO_FILE} 
      ;;

    "edit")
      shift
      qp_edit "$@" -- ${EZFIO_FILE} 
      ;;

    "run")
      shift
      qp_run "$@" -- ${EZFIO_FILE}
      ;;

    "srun")
      shift
      qp_srun "$@" ${EZFIO_FILE}
      ;;

    "mpirun")
      shift
      qp_mpirun "$@" ${EZFIO_FILE}
      ;;

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

    "prompt")
      shift
      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")
      shift
      qp_plugins $@
      ;;

    "update")
      shift
      qp_update $@
      ;;

    *)
      _qp_usage
      ;;
  esac
  
}


function _get_basis_sets () {
  ( qp_create_ezfio_from_xyz -b show \
  | tr ' ' ':' \
  | while IFS= read -r LINE ; do
      printf '%s\n' ${LINE}
    done
  (cd ~/quantum_package/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)" -- ${cur} ) )
        return 0
        ;;
      create_ezfio_from_xyz)
        case "${prev}" in
          create_ezfio_from_xyz)
            COMPREPLY=( $(compgen -W "-b -a -c -d -h -m -o -p -x" -- $cur ) )
            return 0
            ;;
          -m|-d|-c)
            COMPREPLY=( $(compgen -W "" -- $cur ) )
            return 0;;
          -b)
            for iter in $(_get_basis_sets); do
              if [[ $iter =~ ^$cur ]]; then
                 COMPREPLY+=( "${iter}" )
              fi
            done;
            return 0
            ;;
          -p)
            COMPREPLY=( $(compgen -W "$(cd ~/quantum_package/data/pseudo ; \ls)" -- $cur ) )
            return 0
            ;;
          *)
            COMPREPLY=( $(compgen -W "-b -a -c -d -h -m -o -p -x $(\ls)" -- $cur ) )
            return 0
            ;;
        esac;;
      plugins)
        case "${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 "http:// git@github.com: git@gitlab.com: " -- $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;;
          create) 
            COMPREPLY=( $(compgen -W "-n " -- $cur ) )
            return 0;;
          *)
            COMPREPLY=( $(compgen -W "$( \ls ; cd ~/quantum_package/src ; \ls )" -- $cur ) )
            return 0
            ;;
        esac;;
      *)
        COMPREPLY=( $(compgen -W 'plugins \
                                   man \
                                   create_ezfio_from_xyz \
                                   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 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
        ;;
      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=( $(compgen -d "$(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 unset_file edit \
                                  run srun mpirun set_frozen_core \
                                  set_mo_class ' \
                                  -- $cur ) )
        return 0
        ;;
    esac

  else

    case "${prev}" in
      set_file)
        COMPREPLY=( $(compgen -W "$(for i in ./* ; do [[ -f ${i}/ezfio/.version ]] && echo $i ; done)" -- ${cur} ) )
        return 0
        ;;
      *)
        COMPREPLY+=( $(compgen -W "set_file" -- $cur ) )
        return 0
        ;;
    esac

  fi
}

complete -F _qp_Complete qp