Merge pull request #192 from haidi-ustc/devel

Update calculator.py

Author: amcadmus

source/train/calculator.py

@@ -32,12 +32,12 @@ class DP(Calculator):
     name = "DP"
     implemented_properties = ["energy", "forces", "stress"]
 
-    def __init__(self, model, label="DP", **kwargs):
+    def __init__(self, model, label="DP", type_dict=None, **kwargs):
         Calculator.__init__(self, label=label, **kwargs)
         self.dp = DeepPot(model)
-        try:
-            self.type_dict=kwargs['type_dict']
-        except:
+        if type_dict:
+            self.type_dict=type_dict
+        else:
             self.type_dict = dict(zip(self.dp.get_type_map(), range(self.dp.get_ntypes())))
 
     def calculate(self, atoms=None, properties=["energy", "forces", "stress"], system_changes=all_changes):