Fixed a bug in 'inpconf.py'

The problem was that when one shell was specified without an explicit
group the created automatic group was lacking the default values for
parameters 'normalize' and 'normion'. The current design, however,
assumes that they must always be set.

python/converters/vasp/python/inpconf.py

@@ -366,6 +366,8 @@ class ConfigParameters:
                     value = self.shells[0].pop(key)
                     self.groups[0][key] = value
                 except KeyError:
+                    if len(self.gr_optional[par]) > 2:
+                        self.groups[0][key] = self.gr_optional[par][2]
                     continue
 # Add the index of the single shell into the group                
             self.groups[0].update({'shells': [1]})

python/converters/vasp/test/inpconf/test_input.py

@@ -95,13 +95,12 @@ Groups:
         res += conf_pars.shells.__repr__() + '\n\n'
         res += "Groups:\n"
         res += conf_pars.groups.__repr__()
-        print res
 
         expected = r"""Shells:
 [{'ion_list': array([4, 5, 6, 7]), 'user_index': 1, 'lshell': 2}]
 
 Groups:
-[{'index': '1', 'emin': -7.6, 'shells': [0], 'emax': 3.0}]"""
+[{'normalize': True, 'index': '1', 'emin': -7.6, 'emax': 3.0, 'normion': False, 'shells': [0]}]"""
 
         self.assertEqual(res, expected)