Performance fix.

vaspparser/vasp_parser.py

@@ -369,9 +369,8 @@ class VASPXml(Parser):
     @property
     def n_bands(self):
         if self._n_bands is None:
-            for n in range(self.n_calculations):
-                val = self.parser.get(
-                    'calculation[%d]/eigenvalues/array/set[1]/set[1]/set[1]/r' % (n + 1))
+            for n in range(0, len(self._calculation_parsers)):
+                val = self._calculation_parsers[n].get('eigenvalues/array/set[1]/set[1]/set[1]/r')
                 if val is not None:
                     self._n_bands = len(val)
                     break
@@ -382,9 +381,8 @@ class VASPXml(Parser):
     @property
     def n_dos(self):
         if self._n_dos is None:
-            for n in range(self.n_calculations):
-                val = self.parser.get(
-                    'calculation[%d]/dos/total/array/set[1]/set[1]/r' % (n + 1))
+            for n in range(0, len(self._calculation_parsers)):
+                val = self._calculation_parsers[n].get('dos/total/array/set[1]/set[1]/r')
                 if val is not None:
                     self._n_dos = len(val)
                     break

[Markus Scheidgen]

@ladinesa FYI: I had to make these tiny changes. This had huge performance implication; 2-5 times the execution time.

[Alvin Noe Ladines]

I somehow forgot to change it here. Do you have preliminary results on the timings?

[Markus Scheidgen]

Too soon to tell, but it looks similar to the old parser now. Before it was 2-5 times slower. This is why a started looking for things like this.