mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-19 22:41:48 +02:00
294 lines
6.6 KiB
Plaintext
294 lines
6.6 KiB
Plaintext
# Configuration of the qp shell command
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if [[ "$(ps -p $$ -ocomm=)" == "zsh" ]] ; then
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autoload bashcompinit
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bashcompinit
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fi
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source ${QP_ROOT}/etc/ezfio.rc
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function _qp_usage()
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{
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echo "
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Usage:
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qp set_file EZFIO_DIRECTORY
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qp unset_file
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qp has DIRECTORY ITEM
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qp get DIRECTORY ITEM
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qp set DIRECTORY ITEM VALUE : Scalar values
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qp set DIRECTORY ITEM : Array values read from stdin
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qp run PROGRAM
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qp man PROGRAM
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qp srun PROGRAM
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qp mpirun PROGRAM
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qp set_frozen_core
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qp create_ezfio_from_xyz
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qp convert_output_to_ezfio
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qp update
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qp set_mo_class
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qp plugins
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"
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}
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function qp()
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{
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case $1 in
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"has"|"set"|"get"|"set_file"|"unset_file")
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ezfio "$@"
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;;
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"set_frozen_core")
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shift
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qp_set_frozen_core "$@" ${EZFIO_FILE}
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;;
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"create_ezfio_from_xyz")
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shift
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# Replace ':' by spaces
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for arg in $@ ; do
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if [[ $arg =~ -* ]] ; then
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_ARGS+=("\"${arg//:/ }\"")
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else
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_ARGS+=("${arg}")
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fi
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done
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NAME=$(eval "qp_create_ezfio_from_xyz ${_ARGS}")
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if [[ -d $NAME ]] ; then
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[[ -d $EZFIO_FILE ]] && ezfio unset_file
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ezfio set_file $NAME
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else
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echo $NAME | more
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fi
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unset _ARGS
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;;
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"convert_output_to_ezfio")
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shift
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qp_convert_output_to_ezfio "$@"
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;;
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"set_mo_class")
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shift
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qp_set_mo_class "$@" -- ${EZFIO_FILE}
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;;
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"edit")
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shift
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qp_edit "$@" -- ${EZFIO_FILE}
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;;
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"run")
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shift
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qp_run "$@" -- ${EZFIO_FILE}
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;;
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"srun")
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shift
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qp_srun "$@" ${EZFIO_FILE}
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;;
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"mpirun")
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shift
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qp_mpirun "$@" ${EZFIO_FILE}
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;;
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"man")
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shift
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man $QP_ROOT/man/${1}.?
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;;
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"prompt")
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shift
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function _check_ezfio() {
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if [[ -d ${EZFIO_FILE} ]] ; then
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printf "\e[0;32m|${EZFIO_FILE}>\e[m"
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else
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printf "\e[0;31m|${EZFIO_FILE}>\e[m"
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fi
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}
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PS1="\$(_check_ezfio)\n$PS1"
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;;
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"plugins")
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shift
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qp_plugins $@
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;;
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"update")
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shift
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qp_update $@
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;;
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*)
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_qp_usage
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;;
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esac
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}
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function _get_basis_sets () {
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( qp_create_ezfio_from_xyz -b show \
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| tr ' ' ':' \
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printf '%s\n' ${LINE}
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done
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(cd ~/quantum_package/data/basis/ ; \ls)
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) | sort | uniq
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}
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_Complete()
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{
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local cur
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COMPREPLY=()
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cur="${COMP_WORDS[COMP_CWORD]}"
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first="${COMP_WORDS[1]}"
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prev="${COMP_WORDS[COMP_CWORD-1]}"
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prev2="${COMP_WORDS[COMP_CWORD-2]}"
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case "${first}" in
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update)
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COMPREPLY=( $(compgen -W "-h" -- $cur ) )
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return 0
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;;
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man)
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COMPREPLY=( $(compgen -W "$(cd ${QP_ROOT}/man ; \ls | sed 's/\.1//')" -- $cur ) )
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return 0
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;;
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convert_output_to_ezfio)
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COMPREPLY=( $(compgen -W "-o $(\ls)" -- ${cur} ) )
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return 0
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;;
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create_ezfio_from_xyz)
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case "${prev}" in
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create_ezfio_from_xyz)
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COMPREPLY=( $(compgen -W "-b -a -c -d -h -m -o -p -x" -- $cur ) )
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return 0
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;;
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-m|-d|-c)
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COMPREPLY=( $(compgen -W "" -- $cur ) )
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return 0;;
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-b)
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for iter in $(_get_basis_sets); do
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if [[ $iter =~ ^$cur ]]; then
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COMPREPLY+=( "${iter}" )
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fi
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done;
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return 0
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;;
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-p)
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COMPREPLY=( $(compgen -W "$(cd ~/quantum_package/data/pseudo ; \ls)" -- $cur ) )
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return 0
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;;
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*)
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COMPREPLY=( $(compgen -W "-b -a -c -d -h -m -o -p -x $(\ls)" -- $cur ) )
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return 0
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;;
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esac;;
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plugins)
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case "${prev}" in
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plugins)
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COMPREPLY=( $(compgen -W "list download install uninstall create" -- $cur ) )
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return 0
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;;
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list)
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COMPREPLY=( $(compgen -W "-i -u -q" -- $cur ) )
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return 0;;
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download)
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COMPREPLY=( $(compgen -W "http:// git@github.com: git@gitlab.com: " -- $cur ) )
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return 0;;
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install)
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COMPREPLY=( $(compgen -W "$(qp_plugins list -u)" -- $cur ) )
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return 0;;
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uninstall)
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COMPREPLY=( $(compgen -W "$(qp_plugins list -i)" -- $cur ) )
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return 0;;
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create)
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COMPREPLY=( $(compgen -W "-n " -- $cur ) )
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return 0;;
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*)
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COMPREPLY=( $(compgen -W "$( \ls ; cd ~/quantum_package/src ; \ls )" -- $cur ) )
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return 0
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;;
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esac;;
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*)
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COMPREPLY=( $(compgen -W 'plugins \
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man \
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create_ezfio_from_xyz \
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convert_output_to_ezfio \
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-h update' -- $cur ) )
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esac
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if [[ -n ${EZFIO_FILE} && -d ${EZFIO_FILE} ]]
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then
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case "${prev2}" in
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"set"|has|get)
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if [[ ${prev} == "qp" ]] ; then
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COMPREPLY=( $(compgen -W "plugins set set_frozen_core set_mo_class" -- $cur ) )
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elif [[ ! -d ${EZFIO_FILE}/${prev} ]] ; then
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COMPREPLY=( $(compgen -W "" -- $cur ) )
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else
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COMPREPLY=( $(compgen -W "$(cd ${EZFIO_FILE}/${prev} ; \ls | sed 's/\.gz//' )" -- $cur ) )
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fi
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return 0
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;;
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esac
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case "${first}" in
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run|srun|mpirun)
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COMPREPLY=( $(compgen -W "-h $(cat ${QP_ROOT}/data/executables | cut -d ' ' -f 1)" -- $cur ) )
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return 0
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;;
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unset_file|set_frozen_core)
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COMPREPLY=()
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return 0
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;;
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set_mo_class)
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COMPREPLY=( $(compgen -W "-h -c -i -a -v -d -q" -- $cur ) )
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return 0
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;;
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set|has|get)
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COMPREPLY=( $(compgen -W "$(cd ${EZFIO_FILE} ; \ls -d */ | sed 's|/||g')" -- $cur ) )
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return 0
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;;
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edit)
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COMPREPLY=( $(compgen -W "-h -c -n -s" -- $cur ) )
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return 0
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;;
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*)
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COMPREPLY+=( $(compgen -W 'has get set unset_file edit \
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run srun mpirun set_frozen_core \
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set_mo_class ' \
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-- $cur ) )
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return 0
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;;
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esac
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else
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case "${prev}" in
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set_file)
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COMPREPLY=( $(compgen -W "$(\ls -d */ | sed 's|/||g')" -- ${cur} ) )
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return 0
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;;
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*)
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COMPREPLY+=( $(compgen -W "set_file" -- $cur ) )
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return 0
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;;
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esac
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fi
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}
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complete -F _Complete qp
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