Tolerate error (#28)

* Fix tolerate error to work as intended

* two small PEP8 fixes

openfermionpsi4/_psi4_template

@@ -46,7 +46,7 @@ else:
 set globals {
     basis &basis
     freeze_core false
-    fail_on_maxiter true
+    fail_on_maxiter &not_tolerate_error
     df_scf_guess false
     opdm true
     tpdm true
@@ -73,7 +73,7 @@ if &run_scf:
             print('WARNING: SCF calculation failed.')
         else:
             raise
-    else:
+    finally:
         # Get orbitals and Fock matrix.
         molecule.hf_energy = hf_energy
         molecule.nuclear_repulsion = mol.nuclear_repulsion_energy()
@@ -176,7 +176,7 @@ if &run_fci:
             print('WARNING: FCI calculation failed.')
         else:
             raise
-    else:
+    finally:
         # For the functions below, "a" and "b" refer to "up and "down" spins.
         molecule.fci_energy = fci_energy
 

openfermionpsi4/_run_psi4.py

@@ -125,6 +125,9 @@ def generate_psi4_input(molecule,
                      for line in input_content]
     input_content = [re.sub('&tolerate_error', str(tolerate_error), line)
                      for line in input_content]
+    input_content = [re.sub('&not_tolerate_error',
+                            str(not tolerate_error), line)
+                     for line in input_content]
     input_content = [re.sub('&verbose', str(verbose), line)
                      for line in input_content]
     input_content = [re.sub('&memory', str(memory), line)
@@ -218,6 +221,7 @@ def run_psi4(molecule,
     try:
         molecule.load()
     except:
-        warnings.warn('No calculation saved. Psi4 segmentation fault possible.',
+        warnings.warn('No calculation saved. '
+                      'Psi4 segmentation fault possible.',
                       Warning)
     return molecule