* Added Scenario 3 to 'test_parse_input()' (test9.cfg)

* Fixed 'parse_input()' to pass the test

python/converters/vasp/python/inpconf.py

@@ -374,7 +374,7 @@ class ConfigParameters:
         def find_shell_by_user_index(uindex):
             for ind, shell in enumerate(self.shells):
                 if shell['user_index'] == uindex:
-                    return shell
+                    return ind, shell
             raise KeyError
 
         sh_inds = []
@@ -384,7 +384,7 @@ class ConfigParameters:
                 try:
                     ind, shell = find_shell_by_user_index(user_ind)
                 except KeyError:
-                    raise Exception("Shell %i reference in group '%s' does not exist"%(user_ind, group['index']))
+                    raise Exception("Shell %i referenced in group '%s' does not exist"%(user_ind, group['index']))
                 sh_inds.append(ind)
 
 # If [Shell] section contains (potentiall conflicting) group parameters

python/converters/vasp/test/inpconf/test9.cfg

@@ -0,0 +1,25 @@
+[General]
+
+[Group 1]
+SHELLS = 1 2
+EMIN = -7.6
+EMAX = 3.0
+
+[Group 2]
+SHELLS = 3
+EMIN = -1.6
+EMAX = 2.0
+
+[Shell 1]
+LSHELL = 2
+IONS = 5..8
+
+[Shell 2]
+LSHELL = 1
+IONS = 1..4
+
+RTRANSFORM = 0.0  1.0  0.0
+             1.0  0.0  0.0
+             0.0  0.0  1.0
+
+

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

@@ -311,6 +311,12 @@ class TestSpecialParsers(unittest.TestCase):
         with self.assertRaisesRegexp(KeyError, err_mess):
             conf_pars.parse_input()
 
+# Scenario 3
+        conf_pars = ConfigParameters('test9.cfg')
+        err_mess = "Shell 3 referenced in"
+        with self.assertRaisesRegexp(Exception, err_mess):
+            conf_pars.parse_input()
+