Fixed a bug in 'inpconf.py', added a corresponding test

python/converters/vasp/python/inpconf.py

@@ -342,6 +342,7 @@ class ConfigParameters:
 
 # Otherwise create a single group taking group information from [Shell] section
             self.groups.append({})
+            self.groups[0]['index'] = '1'
 # Check that the single '[Shell]' section contains enough information
 # (required group parameters except 'shells')
 # and move it to the `groups` dictionary
@@ -362,12 +363,12 @@ class ConfigParameters:
             for par in self.gr_optional.keys():
                 try:
                     key = self.gr_optional[par][0]
-                    value = self.shells[ind].pop(key)
+                    value = self.shells[0].pop(key)
                     self.groups[0][key] = value
                 except KeyError:
                     continue
 # Add the index of the single shell into the group                
-            self.groups.update({'shells': 0})
+            self.groups[0].update({'shells': [1]})
 
 #
 # Consistency checks

python/converters/vasp/test/inpconf/example_nogroup.cfg

@@ -0,0 +1,7 @@
+[Shell 1]
+LSHELL = 2
+IONS = 5..8
+EMIN = -7.6
+EMAX = 3.0
+
+

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

@@ -28,6 +28,7 @@ class TestParseInput(arraytest.ArrayTestCase):
       **raise** Exception
     - **if** all sections are parsed error-free check that the output
       is correct
+    - correct example with a single shell and no explicit groups
     """
 # Scenario 1
     def test_no_group(self):
@@ -81,5 +82,27 @@ Groups:
 
         self.assertEqual(res, expected)
 
+# Scenario 6
+    def test_example_no_groups(self):
+        conf_pars = ConfigParameters('example_nogroup.cfg')
+        conf_pars.parse_input()
+#        with open('parse_input.output.test', 'wt') as f:
+#            f.write("Shells:\n")
+#            f.write(conf_pars.shells.__repr__() + '\n\n')
+#            f.write("Groups:\n")
+#            f.write(conf_pars.groups.__repr__() + '\n')
+        res = "Shells:\n"
+        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}]"""
+
+        self.assertEqual(res, expected)