Make sure {{route}} is only parsed once. Document it.

docs/templates.md

@@ -44,6 +44,7 @@ Additionally, ESIgen provides some more fields and methods you can use during th
     - `{{ stoichiometry }}`.
     - `{{ imaginary_freqs }}`: Number of negative frequencies.
     - `{{ mean_of_electrons }}`: Mean of `alphaelectrons` and `betaelectrons`.
+    - `{{ route }}`: First of Gaussian route sections. For other programs, check `metadata`.
 - Magnitudes
     - `{{ electronic_energy }}`. Last of `scfenergies`, Eh.
     - `{{ thermalenergy }}`: Sum of electronic and thermal energies, Eh.

esigen/io.py

@@ -128,6 +128,7 @@ def pdb_block(self):
         pdb.append('ENDMDL\nEND\n')
         return '\n'.join(pdb)
 
+
 class GaussianParser(_cclib_Gaussian):
 
     """
@@ -155,11 +156,11 @@ def extract(self, inputfile, line):
                 beta_index = fields.index('beta')
                 self.set_attribute('alphaelectrons', int(fields[alpha_index-1]))
                 self.set_attribute('betaelectrons', int(fields[beta_index-1]))
-            if line.strip().startswith('#'):
-                route_lines = [line.strip().split('#', 1)[1]]
+            if line.strip().startswith('#') and not hasattr(self, 'route'):
+                route_lines = line.strip().split('#', 1)[1:2]
                 line = inputfile.next()
                 while '-----' not in line:
-                    route_lines.append(line.lstrip())
+                    route_lines.append(line[1:].rstrip())
                     line = inputfile.next()
                 self.set_attribute('route', ''.join(route_lines).strip())
         except Exception as e: