fix bug of getting ntypes from data

Author: Han Wang

source/train/Data.py

@@ -145,7 +145,10 @@ def get_test (self, ntests = -1) :
         return ret
 
     def get_ntypes(self) :
-        return len(self.type_map)
+        if self.type_map is not None:
+            return len(self.type_map)
+        else:
+            return max(self.get_atom_type()) + 1
 
     def get_type_map(self) :
         return self.type_map