fix bug of getting ntypes from data

Author: Han Wang

source/train/Data.py

@@ -144,6 +144,9 @@ def get_test (self, ntests = -1) :
             self.modifier.modify_data(ret)
         return ret
 
+    def get_ntypes(self) :
+        return len(self.type_map)
+
     def get_type_map(self) :
         return self.type_map
 

source/train/DataSystem.py

@@ -52,7 +52,7 @@ def __init__ (self,
         # natoms, nbatches
         ntypes = []
         for ii in self.data_systems :
-            ntypes.append(np.max(ii.get_atom_type()) + 1)
+            ntypes.append(ii.get_ntypes())
         self.sys_ntypes = max(ntypes)
         self.natoms = []
         self.natoms_vec = []