Improved qpackage command

scripts/follow_output.py

@@ -11,6 +11,8 @@ class OutputFollower(object):
   def __init__(self,filename):
     self.filename = filename
     self.dir = filename+'/output/'
+    while not os.path.exists(self.dir):
+      time.sleep(.1)
     self.last_time = {}
     self.last_line = {}
     self.data      = {}
@@ -42,7 +44,7 @@ class OutputFollower(object):
   def start(self):
     self.running = True
     while self.running:
-      time.sleep(1.)
+      time.sleep(.1)
       self.update_file_list()
 
 

scripts/qpackage

@@ -88,12 +88,32 @@ function run()
   # run $EXE $EZFIO
   # Starts the executable in one process and
   # displays the output files in stdout
+  if [[ -z $1 ]] ; then
+    echo "Please specify which executable to run"
+    print_list
+    exit 1
+  fi
   EXE=${EXECUTABLES[$1]}
   EZFIO=$2
+  if [[ -z $EXE ]] ; then
+    echo "Executable $1 not found"
+    exit 1
+  fi
+  if [[ -z $EZFIO ]] ; then
+    echo "Please specify an EZFIO directory"
+    exit 1
+  fi
   date
+  rm -rf -- ${EZFIO}/output
   ${QPACKAGE_ROOT}/scripts/follow_output.py ${EZFIO} &
+  PID=$!
   ${EXE} ${EZFIO} 
-  kill -2 %1
+  kill -2 $PID
+  if [[ $(jobs | wc -l) -gt 0 ]] 
+  then
+    sleep 1
+    kill -9 $PID
+  fi
   wait
   date
 }
@@ -101,8 +121,13 @@ function run()
 function reset()
 {
   # reset $EZFIO
-  rm -rf $1/output/*.rst
-  rm -rf $1/determinants/{n_det,psi_det.gz,psi_coef.gz}
+  EZFIO=$1
+  if [[ -z ${EZFIO} ]] ; then
+    echo "Please specify an EZFIO directory"
+    exit 1
+  fi
+  rm -rf -- ${EZFIO}/output/*.rst
+  rm -rf -- ${EZFIO}/determinants/{n_det,psi_det.gz,psi_coef.gz}
 }
 
 COMMAND=$1

src/Dets/H_apply_template.f

@@ -371,7 +371,7 @@ subroutine $subroutine($params_main)
   $decls_main
   
   integer                        :: i_generator, nmax
-  double precision               :: wall_0, wall_1, wall_2
+  double precision               :: wall_0, wall_1
   integer(omp_lock_kind)         :: lck
   integer(bit_kind), allocatable :: mask(:,:,:)
   integer                        :: ispin, k
@@ -383,8 +383,6 @@ subroutine $subroutine($params_main)
   PROVIDE mo_mono_elec_integral ref_bitmask_energy
   
   nmax = ( N_det_generators/nproc ) *nproc
-  call wall_time(wall_0)
-  call wall_time(wall_1)
  
 
   PROVIDE progress_bar
@@ -392,7 +390,8 @@ subroutine $subroutine($params_main)
 
   !$ call omp_init_lock(lck)
   !$OMP PARALLEL DEFAULT(SHARED) &
-  !$OMP PRIVATE(i_generator,wall_2,ispin,k,mask,iproc) 
+  !$OMP PRIVATE(i_generator,wall_1,wall_0,ispin,k,mask,iproc) 
+  call wall_time(wall_0)
   iproc = 0
   !$ iproc = omp_get_thread_num()
   allocate( mask(N_int,2,6) )
@@ -442,11 +441,11 @@ subroutine $subroutine($params_main)
         i_generator, iproc $params_post)
     endif
     !$ call omp_set_lock(lck)
-    call wall_time(wall_2)
+    call wall_time(wall_1)
     $printout_always
-    if (wall_2 - wall_0 > 2.d0) then
-        wall_0 = wall_2
+    if (wall_1 - wall_0 > 2.d0) then
         $printout_now
+        wall_0 = wall_1
     endif
     !$ call omp_unset_lock(lck)
   enddo
@@ -454,6 +453,7 @@ subroutine $subroutine($params_main)
   deallocate( mask )
   !$OMP END PARALLEL
   !$ call omp_destroy_lock(lck)
+  call wall_time(wall_0)
 
 
   allocate( mask(N_int,2,6) )
@@ -501,11 +501,11 @@ subroutine $subroutine($params_main)
          mask(1,1,s_hole ), mask(1,1,s_part ),                        &
          i_generator, 0 $params_post)
     endif
-    call wall_time(wall_2)
+    call wall_time(wall_1)
     $printout_always
-    if (wall_2 - wall_0 > 2.d0) then
-        wall_0 = wall_2
+    if (wall_1 - wall_0 > 2.d0) then
         $printout_now
+        wall_0 = wall_1
     endif
   enddo
   call stop_progress