Added qpsh, the QP shell

configure

@@ -378,10 +378,14 @@ echo "                 ||----w |     "
 echo "                 ||     ||     "
 echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
 echo ""
-echo "Now:"
+echo "Now, if you want to use the current shell,"
 echo ""
 echo "  source $QP_ROOT/quantum_package.rc"
 echo ""
+echo "Or if you want to use a Bash shell adapted for QP:"
+echo ""
+echo "  $QP_ROOT/qpsh"
+echo ""
    
     
 

etc/ezfio.rc

@@ -1,15 +1,10 @@
-if [[ -z $QP_EZFIO ]]
-then
-
-  export QP_EZFIO=${QP_ROOT}/external/ezfio
-
-  if [[ $SHELL == "/bin/bash" ]] ; then
-    if [[ -f ${QP_EZFIO}/Bash/ezfio.sh ]]; then
-        source ${QP_EZFIO}/Bash/ezfio.sh
-    else
-        echo "EZFIO is not installed."
-    fi
-  fi
+export QP_EZFIO=${QP_ROOT}/external/ezfio
 
+if [[ -f ${QP_EZFIO}/Bash/ezfio.sh ]]; then
+      if [[ "$(ps -p $$ -ocomm=)" == "zsh" ]] ; then
+        autoload bashcompinit
+        bashcompinit
+      fi
+      source ${QP_EZFIO}/Bash/ezfio.sh
 fi
 

etc/libraries.rc

@@ -1,9 +1,6 @@
-if [[ -z $QP_LIB ]]
-then
-:
+QP_LIB=""
 
-  # Include here the optional external libraries to link with your binaries, 
-  # for example 
+# Include here the optional external libraries to link with your binaries, 
+# for example :
 #   export QP_LIB="$QP_LIB  -lint"
 
-fi

etc/network.rc

@@ -1,11 +1,5 @@
-if [[ -z $QP_NIC ]]
-then
-:
-
   # Choose the correct network interface if the default one is incorrect
 #   export QP_NIC=ib0
 #   export QP_NIC=eth0
 
-fi
-
 

etc/ninja.rc

@@ -1,8 +1 @@
-if [[ -z $NINJA ]]
-then
-
-  export NINJA=${QP_ROOT}/bin/ninja
-
-fi
-
-
+export NINJA=${QP_ROOT}/bin/ninja

etc/qp.rc

@@ -0,0 +1,157 @@
+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 srun        PROGRAM
+  qp mpirun      PROGRAM
+
+  qp set_frozen_core
+  qp create_ezfio_from_xyz -help
+  qp set_mo_class          -help
+"
+}
+
+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
+      [[ -n $EZFIO_FILE ]] && ezfio unset_file
+      NAME=$(qp_create_ezfio_from_xyz $@)
+      ezfio set_file $NAME
+      ;;
+
+    "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 $@ ${EZFIO_FILE}
+      ;;
+
+    *)
+      _qp_usage
+      ;;
+  esac
+  
+}
+
+
+_Complete()
+{
+  local cur
+
+  COMPREPLY=()
+  cur="${COMP_WORDS[COMP_CWORD]}"
+  prev="${COMP_WORDS[COMP_CWORD-1]}"
+  prev2="${COMP_WORDS[COMP_CWORD-2]}"
+
+  if [[ -n ${EZFIO_FILE} && -d ${EZFIO_FILE} ]]
+  then
+
+    case "${prev2}" in
+      "set"|has|get)
+        if [[ ${prev} == "qp" ]] ; then
+          COMPREPLY=( $(compgen -W "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
+        ;;
+       *)
+          COMPREPLY=( $(compgen -W "$(\ls)" -- $cur ) )
+    esac
+
+    case "${prev}" in
+      run|srun|mpirun)
+        COMPREPLY=( $(compgen -W "$(cat ${QP_ROOT}/data/executables | cut -d ' ' -f 1)" -- $cur ) )
+        return 0
+        ;;
+      unset_file|edit|set_frozen_core)
+        COMPREPLY=()
+        return 0
+        ;;
+      set_mo_class)
+        COMPREPLY=( $(compgen -W "-h -core -inact -act -virt -del" -- $cur ) )
+        return 0
+        ;;
+      set|has|get)
+        COMPREPLY=( $(compgen -W "$(cd ${EZFIO_FILE} ; \ls -d */ | sed 's|/||g')" -- $cur ) )
+        return 0
+        ;;
+      *)
+        COMPREPLY=( $(compgen -W 'has get set unset_file edit \
+                                  run srun mpirun set_frozen_core \
+                                  set_mo_class create_ezfio_from_xyz \
+                                  -h' -- $cur ) )
+        return 0
+        ;;
+    esac
+
+  else
+
+    case "${prev}" in
+      set_file)
+        COMPREPLY=( $(compgen -W "$(\ls -d */ | sed 's|/||g')" -- ${cur} ) )
+        return 0
+        ;;
+      create_ezfio_from_xyz)
+        COMPREPLY=( $(compgen -W "$(\ls)" -- ${cur} ) )
+        return 0
+        ;;
+      *)
+        COMPREPLY=( $(compgen -W 'set_file \
+                                  create_ezfio_from_xyz \
+                                  -h' -- $cur ) )
+        return 0
+        ;;
+    esac
+
+  fi
+}
+
+complete -F _Complete qp

ocaml/qp_create_ezfio_from_xyz.ml

@@ -660,7 +660,7 @@ let run ?o b au c d m p cart xyz_file =
         end; 
         raise ex;
       end
-  in ()
+  in print_endline ezfio_file
  
 
 

qpsh

@@ -0,0 +1,11 @@
+#!/bin/bash
+
+export QP_ROOT=$(dirname $0)
+
+exec bash --init-file <(cat << EOF
+PS1="[\u@\h \W] |\\\${EZFIO_FILE}> "
+source $QP_ROOT/quantum_package.rc
+EOF
+)
+
+

quantum_package.rc

@@ -5,10 +5,10 @@
 
 QP_ROOT="/NOT/FOUND"
 case "$(ps -p $$ -ocomm=)" in
-  zsh)
+  "zsh")
     QP_ROOT=$(dirname $0)
     ;;
-  bash)
+  *)
     QP_ROOT=$(dirname ${BASH_SOURCE}[0])
     ;;
 esac