Added qp_reset

configure

@@ -287,7 +287,7 @@ EOF
     elif [[ ${PACKAGE} = ezfio ]] ; then
 
             download \
-              "https://gitlab.com/scemama/EZFIO/-/archive/v1.3.4/EZFIO-v1.3.4.tar.gz" \
+              "https://gitlab.com/scemama/EZFIO/-/archive/v1.3.5/EZFIO-v1.3.5.tar.gz" \
               "${QP_ROOT}"/external/ezfio.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external

etc/qp.rc

@@ -9,46 +9,51 @@ source ${QP_ROOT}/etc/ezfio.rc
 
 function _qp_usage()
 {
-  echo "
+  cat << EOF
+qp - Shell function of the qpsh shell
+
 Usage:
-  qp set_file    EZFIO_DIRECTORY
-  qp unset_file
 
-  qp has         DIRECTORY   ITEM
+  EZFIO access:
-  qp get         DIRECTORY   ITEM
-  qp set         DIRECTORY   ITEM  VALUE  : Scalar values
-  qp set         DIRECTORY   ITEM         : Array values read from stdin
 
-  qp run         PROGRAM
+    qp set_file EZFIO_DIR          Sets the current EZFIO directory.
-  qp man         PROGRAM
-  qp srun        PROGRAM
-  qp mpirun      PROGRAM
 
-  qp set_frozen_core
+    qp unset_file                  Unsets the current EZFIO directory.
 
-  qp create_ezfio_from_xyz
+    qp has <module> <parameter>    If the <module>/<parameter> is set in the
-  qp convert_output_to_ezfio
+                                   EZFIO directory, returns 1. Otherwise returns 0.
-  qp update
+
-  qp set_mo_class
+    qp get <module> <parameter>    Returns the value of <module>/<parameter>.
-  qp plugins
+
-"
+    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>
+
+  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()
 {
-  function clean_ezfio() {
-    RESULT=""
-    while [[ -n $1 ]] ; do
-      case "$1" in
-        None) RESULT+='"None" ' ;;
-        *)    RESULT+="$1 " ;;
-      esac
-      shift
-    done
-    eval set -- "$RESULT"
-  }
-
   case $1 in
     "set_file")
         if [[ -d ${2} ]] ; then
@@ -58,7 +63,6 @@ function qp()
         fi;;
 
     "has"|"set"|"get"|"unset_file")
-        clean_ezfio
         ezfio "$@"
       ;;
 
@@ -67,6 +71,11 @@ function qp()
       qp_set_frozen_core "$@" ${EZFIO_FILE}
       ;;
 
+    "reset")
+      shift
+      qp_reset "$@" ${EZFIO_FILE}
+      ;;
+
     "create_ezfio_from_xyz")
       shift
       # Replace ':' by spaces
@@ -257,7 +266,7 @@ _qp_Complete()
     case "${prev2}" in
       set|has|get)
         if [[ ${prev} == "qp" ]] ; then
-          COMPREPLY=( $(compgen -W "plugins set set_frozen_core set_mo_class" -- $cur ) )
+          COMPREPLY=( $(compgen -W "plugins set reset set_frozen_core set_mo_class" -- $cur ) )
         elif [[ ! -d ${EZFIO_FILE}/${prev} ]] ; then
           COMPREPLY=( $(compgen -W "" -- $cur ) )
         else
@@ -272,6 +281,10 @@ _qp_Complete()
         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
@@ -291,7 +304,7 @@ _qp_Complete()
       *)
         COMPREPLY+=( $(compgen -W 'has get set unset_file edit \
                                   run srun mpirun set_frozen_core \
-                                  set_mo_class ' \
+                                  reset set_mo_class ' \
                                   -- $cur ) )
         return 0
         ;;

scripts/qp_reset

@@ -93,10 +93,10 @@ ezfio=$1
 qp set_file $ezfio
 
 if [[ $dets -eq 1 ]] ; then
-  rm -- ${ezfio}/determinants/psi_{det,coef}.gz
+  rm --force -- ${ezfio}/determinants/n_det
+  rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
 fi
 
-set -x
 if [[ $mos -eq 1 ]] ; then
   if [[ -f ${ezfio}/mo_basis/mo_class.gz ]] && [[ $(qp get mo_basis mo_num) -ne \
         $(zcat ${ezfio}/mo_basis/mo_class.gz |grep Active | wc -l) ]] ; then