Fix bug in calculation of Zion

berrypi

@@ -568,11 +568,11 @@ def rawBerryPhase(configFile):
                 args = [str(structureName), direction, opt]
                 pathPhases = mmn2pathphase.main(args)
                 if   direction == 'x':
-    								phaseX[spinIndex,:,:] = pathPhases
+                    phaseX[spinIndex,:,:] = pathPhases
                 elif direction == 'y':
-    								phaseY[spinIndex,:,:] = pathPhases
+                    phaseY[spinIndex,:,:] = pathPhases
                 elif direction == 'z':
-    								phaseZ[spinIndex,:,:] = pathPhases
+                    phaseZ[spinIndex,:,:] = pathPhases
     # END OF THE MAIN LOOP FOR BERRY PHASE CALCULATION+++++++++++++++++++
     results = [phaseX,phaseY,phaseZ]
 

parsing.py

@@ -387,10 +387,15 @@ def parse(self):
 
         #remove repeating lines
         theMainStringTemp = []
-        for element in theMainString:
-            if re.match(r' +[A-Za-z]+ +RHFS',element) and element in theMainStringTemp:
-                continue
-            theMainStringTemp.append(element)
+        for i in range(0,len(theMainString)-3):
+            if re.match(r' +[A-Za-z]+ +RHFS',theMainString[i]) and \
+               re.match(r' *TOTAL CHARGE FOR SPIN +[12] : +[0-9.]+',theMainString[i+1]) and \
+               re.match(r' *TOTAL CHARGE FOR SPIN +[12] : +[0-9.]+',theMainString[i+2]) and \
+               re.match(r' *TOTAL CORE-CHARGE: +[0-9.]+',theMainString[i+3]):
+                theMainStringTemp.append(theMainString[i])
+                theMainStringTemp.append(theMainString[i+1])
+                theMainStringTemp.append(theMainString[i+2])
+                theMainStringTemp.append(theMainString[i+3])
         theMainString = theMainStringTemp
         self['Element List'] = {}
         #some regular expression magic

version.info

@@ -1 +1 @@
-+++Version 1.3.1 (Apr 20, 2015)
++++Version 1.3.2 (Feb 17, 2016)