Merge pull request #1521 from sthartman/master

Pseudo_zval bugfix

pymatgen/io/vasp/outputs.py

@@ -2583,27 +2583,29 @@ def read_pseudo_zval(self):
         Create pseudopotential ZVAL dictionary.
         """
         try:
-            def poscar_line(results, match):
-                poscar_line = match.group(1)
-                results.poscar_line = re.findall(r'[A-Z][a-z]?', poscar_line)
+            def atom_symbols(results, match):
+                element_symbol = match.group(1)
+                if not hasattr(results, 'atom_symbols'):
+                    results.atom_symbols = [] 
+                results.atom_symbols.append(element_symbol.strip())
 
             def zvals(results, match):
                 zvals = match.group(1)
                 results.zvals = map(float, re.findall(r'-?\d+\.\d*', zvals))
 
-            search = []
-            search.append([r'^.*POSCAR.*=(.*)', None, poscar_line])
+            search = [] 
+            search.append([r'(?<=VRHFIN =)(.*)(?=:)', None, atom_symbols])
             search.append([r'^\s+ZVAL.*=(.*)', None, zvals])
 
             micro_pyawk(self.filename, search, self)
 
-            zval_dict = {}
-            for x, y in zip(self.poscar_line, self.zvals):
+            zval_dict = {} 
+            for x, y in zip(self.atom_symbols, self.zvals):
                 zval_dict.update({x: y})
             self.zval_dict = zval_dict
 
             # Clean-up
-            del (self.poscar_line)
+            del (self.atom_symbols)
             del (self.zvals)
         except:
             raise Exception("ZVAL dict could not be parsed.")

pymatgen/io/vasp/tests/test_outputs.py

@@ -685,6 +685,11 @@ def test_pseudo_zval(self):
         self.assertDictEqual({'Ba': 10.00, 'Ti': 10.00, 'O': 6.00},
                              outcar.zval_dict)
 
+        filepath = self.TEST_FILES_DIR / "OUTCAR.LaSnNO2.polar"
+        outcar = Outcar(filepath)
+        self.assertDictEqual({'La': 11.0, 'N': 5.0, 'O': 6.0, 'Sn': 14.0},
+                             outcar.zval_dict)
+
     def test_dielectric(self):
         filepath = self.TEST_FILES_DIR / "OUTCAR.dielectric"
         outcar = Outcar(filepath)