From bcc20a03993e20e946f4533d5b2fee4c48344b20 Mon Sep 17 00:00:00 2001
From: "Oleg E. Peil" <Oleg.Peil@unige.ch>
Date: Mon, 16 Feb 2015 12:02:11 +0100
Subject: [PATCH] * Added Scenario 3 to 'test_parse_input()' (test9.cfg)

  * Fixed 'parse_input()' to pass the test
---
 python/converters/vasp/python/inpconf.py      |  4 +--
 python/converters/vasp/test/inpconf/test9.cfg | 25 +++++++++++++++++++
 .../vasp/test/inpconf/test_inpconf.py         |  6 +++++
 3 files changed, 33 insertions(+), 2 deletions(-)
 create mode 100644 python/converters/vasp/test/inpconf/test9.cfg

diff --git a/python/converters/vasp/python/inpconf.py b/python/converters/vasp/python/inpconf.py
index e9dcb978..4c91db3f 100644
--- a/python/converters/vasp/python/inpconf.py
+++ b/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
diff --git a/python/converters/vasp/test/inpconf/test9.cfg b/python/converters/vasp/test/inpconf/test9.cfg
new file mode 100644
index 00000000..d2883160
--- /dev/null
+++ b/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
+
+
diff --git a/python/converters/vasp/test/inpconf/test_inpconf.py b/python/converters/vasp/test/inpconf/test_inpconf.py
index 4eb7fa40..1e8dcfd6 100644
--- a/python/converters/vasp/test/inpconf/test_inpconf.py
+++ b/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()
+