update catch_properties

Author: mohanchen

tests/integrate/212_NO_KP_get_wf/INPUT

@@ -15,3 +15,7 @@ ecutwfc			25.0
 basis_type		lcao 	
 scf_thr			1e-10
 read_file_dir	./
+
+bx 2
+by 2
+bz 2

tests/integrate/312_NO_GO_get_wf/INPUT

@@ -1,9 +1,5 @@
 INPUT_PARAMETERS
 suffix          autotest
-
-#calculation     scf
-#out_wfc_lcao    1
-
 calculation  	get_wf 
 bands_to_print  1 3*0
 nbands			4
@@ -17,3 +13,14 @@ scf_thr			1e-7
 gamma_only		1
 nspin           2
 read_file_dir 	./
+
+bx 2
+by 2
+bz 2
+
+#---------------------------------
+# this line if for generting wave
+# functions 
+#---------------------------------
+#calculation     scf
+#out_wfc_lcao    1

tests/integrate/tools/catch_properties.sh

@@ -30,8 +30,11 @@ get_input_key_value(){
 file=$1
 #echo $1
 
-calculation=`grep calculation INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
+# the command will ignore lines starting with #
+calculation=`grep calculation INPUT | grep -v '^#' | awk '{print $2}' | sed s/[[:space:]]//g`
+
 running_path=`echo "OUT.autotest/running_$calculation"".log"`
+echo $running_path
 natom=`grep -En '(^|[[:space:]])TOTAL ATOM NUMBER($|[[:space:]])' $running_path | tail -1 | awk '{print $6}'`
 has_force=$(get_input_key_value "cal_force" "INPUT")
 has_stress=$(get_input_key_value "cal_stress" "INPUT")
@@ -68,7 +71,6 @@ out_chg=$(get_input_key_value "out_chg" "INPUT")
 has_ldos=$(get_input_key_value "out_ldos" "INPUT")
 esolver_type=$(get_input_key_value "esolver_type" "INPUT")
 rdmft=$(get_input_key_value "rdmft" "INPUT")
-#echo $running_path
 base=$(get_input_key_value "basis_type" "INPUT")
 word_total_time="atomic_world"
 symmetry=$(get_input_key_value "symmetry" "INPUT")
@@ -493,9 +495,9 @@ fi
 if [ $calculation == "get_wf" ]; then
 	nfile=0
 	cubefiles=`ls OUT.autotest/ | grep -E '.cube$'`
-    echo "The cube file is $cubefiles"
+    #echo "The cube file is $cubefiles"
 	if test -z "$cubefiles"; then
-		echo "Can't find BAND_CHG files"
+		echo "Can't find $cubefiles files"
 		exit 1
 	else
 		for cube in $cubefiles;