Merge branch 'debug_outcar' into dev_sud

pyiron · Feb 2, 2019 · 8b2acc4 · 8b2acc4
2 parents 74e8450 + fb09909
commit 8b2acc4
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Showing 3 changed files with 9 additions and 3 deletions.
diff --git a/pyiron/vasp/outcar.py b/pyiron/vasp/outcar.py
@@ -5,6 +5,7 @@
 import numpy as np
 import warnings
 import scipy.constants
+import re
 
 __author__ = "Sudarsan Surendralal"
 __copyright__ = "Copyright 2019, Max-Planck-Institut für Eisenforschung GmbH - " \
@@ -562,8 +563,10 @@ def get_broyden_mixing_mesh(filename="OUTCAR"):
             lines = f.readlines()
             for i, line in enumerate(lines):
                 if trigger in line:
-                    line_ngx = lines[i-2].split()
-                    return int(line_ngx[2]) * int(line_ngx[5]) * int(line_ngx[8])
+                    line_ngx = lines[i - 2]
+                    # Exclude all alphabets, and spaces. Then split based on '='
+                    str_list = re.sub(r'[a-zA-Z]', r'', line_ngx.replace(" ", "").replace("\n", "")).split("=")
+                    return np.prod([int(val) for val in str_list[1:]])
 
     @staticmethod
     def get_temperatures(filename="OUTCAR"):

diff --git a/tests/static/vasp_test_files/outcar_samples/OUTCAR_8 b/tests/static/vasp_test_files/outcar_samples/OUTCAR_8
@@ -569,7 +569,7 @@ Automatic generation of k-mesh.
    wavefun   :   195232. kBytes
 
  Broyden mixing: mesh for mixing (old mesh)
-   NGX = 21   NGY = 21   NGZ = 21
+   NGX =21   NGY= 21   NGZ = 21
   (NGX  = 96   NGY  = 96   NGZ  = 96)
   gives a total of   9261 points
 

diff --git a/tests/vasp/test_outcar.py b/tests/vasp/test_outcar.py
@@ -285,6 +285,9 @@ def test_get_broyden_mixing_mesh(self):
             if int(filename.split('/OUTCAR_')[-1]) in [2, 3, 4, 5, 6]:
                 mixing = 343
                 self.assertEqual(mixing, output)
+            if int(filename.split('/OUTCAR_')[-1]) == 8:
+                mixing = 21 ** 3
+                self.assertEqual(mixing, output)
 
     def test_get_dipole_moments(self):
         for filename in self.file_list: