From 87b00f61b165eaa101c31dda926e869bfdb0359b Mon Sep 17 00:00:00 2001
From: "Oleg E. Peil" <Oleg.Peil@unige.ch>
Date: Fri, 16 Oct 2015 11:59:02 +0200
Subject: [PATCH] Added a format check for EIGENVAL to vaspio.py

Added a check to 'vaspio.py' testing that the number of columns
implies that the Fermi weights are present in EIGENVAL. This check ensures
that the new format (starting from VASP 5.4) of the file is used.

Corresponding test is added to the suite.
---
 python/vasp/test/_vaspio/EIGENVAL.wrong   | 50 +++++++++++++++++++++++
 python/vasp/test/_vaspio/test_eigenval.py | 10 +++++
 python/vasp/vaspio.py                     |  1 +
 3 files changed, 61 insertions(+)
 create mode 100644 python/vasp/test/_vaspio/EIGENVAL.wrong

diff --git a/python/vasp/test/_vaspio/EIGENVAL.wrong b/python/vasp/test/_vaspio/EIGENVAL.wrong
new file mode 100644
index 00000000..04b5ed4b
--- /dev/null
+++ b/python/vasp/test/_vaspio/EIGENVAL.wrong
@@ -0,0 +1,50 @@
+    1    1    1    1
+  0.1333597E+02  0.2587511E-09  0.2587511E-09  0.2587511E-09  0.5000000E-15
+  1.000000000000000E-004
+  CAR 
+ V                                       
+   11    4    9
+ 
+  0.0000000E+00  0.0000000E+00  0.0000000E+00  0.3703704E-01
+   1      -31.099965
+   2      -31.099965
+   3      -31.099965
+   4       -0.813470
+   5        5.974027
+   6        5.974027
+   7        5.974027
+   8        7.986328
+   9        7.986328
+ 
+  0.3333333E+00  0.0000000E+00  0.0000000E+00  0.4444444E+00
+   1      -31.819277
+   2      -31.322999
+   3      -31.105684
+   4        2.193081
+   5        4.784864
+   6        5.839340
+   7        7.833446
+   8        8.202781
+   9        8.589551
+ 
+  0.3333333E+00  0.3333333E+00  0.0000000E+00  0.2962963E+00
+   1      -31.750021
+   2      -31.750021
+   3      -31.217560
+   4        3.978315
+   5        4.708263
+   6        4.708263
+   7        8.262522
+   8        8.262522
+   9       14.771374
+ 
+ -0.3333333E+00  0.3333333E+00  0.3333333E+00  0.2222222E+00
+   1      -31.719893
+   2      -31.577292
+   3      -31.577292
+   4        3.383714
+   5        3.756320
+   6        7.355029
+   7        7.355029
+   8        8.411511
+   9       11.054129
diff --git a/python/vasp/test/_vaspio/test_eigenval.py b/python/vasp/test/_vaspio/test_eigenval.py
index 6a55f548..d94047a2 100644
--- a/python/vasp/test/_vaspio/test_eigenval.py
+++ b/python/vasp/test/_vaspio/test_eigenval.py
@@ -22,6 +22,7 @@ class TestEigenval(mytest.MyTestCase):
 
     Scenarios:
     - correct EIGENVAL file
+    - wrong EIGENVAL file from old versions of VASP
 
     """
 # Scenario 1
@@ -48,3 +49,12 @@ class TestEigenval(mytest.MyTestCase):
         expected = _rpath + 'EIGENVAL.example.out'
         self.assertFileEqual(testout, expected)
 
+# Scenario 2
+    def test_bad_example(self):
+        filename = 'EIGENVAL.wrong'
+        eigenval = Eigenval()
+
+        err_mess = "EIGENVAL file is incorrect"
+        with self.assertRaisesRegexp(AssertionError, err_mess):
+            eigenval.from_file(vasp_dir=_rpath, eig_filename=filename)
+
diff --git a/python/vasp/vaspio.py b/python/vasp/vaspio.py
index efdfac75..4498cfef 100644
--- a/python/vasp/vaspio.py
+++ b/python/vasp/vaspio.py
@@ -445,6 +445,7 @@ class Eigenval:
             for ib in xrange(self.nband):
                 sline = f.next().split()
                 tmp = map(float, sline)
+                assert len(tmp) == 2 * self.ispin + 1, "EIGENVAL file is incorrect (probably from old versions of VASP)"
                 self.eigs[ik, ib, :] = tmp[1:self.ispin+1]
                 self.ferw[ik, ib, :] = tmp[self.ispin+1:]