Merge pull request #2788 to add detailed comments to thermo estimates

When debugging weird thermo, it's helpful to know how things were estimated.
Linear Scaling Relations (LSRs) for moving from one catalyst to another, and solvation corrections, 
can both change thermo. The comments now tell you how much it changed by.

Author: rwest

rmgpy/data/thermo.py

@@ -1538,15 +1538,16 @@ def correct_binding_energy(self, thermo, species, metal_to_scale_from=None, meta
 
         # now edit the adsorptionThermo using LSR
         comments = []
-        for element,bond in normalized_bonds.items():
+        change_in_binding_energy = 0
+        for element, bond in normalized_bonds.items():
             if bond:
                 try:
-                    change_in_binding_energy = delta_atomic_adsorption_energy[element].value_si * bond
+                    change_in_binding_energy += delta_atomic_adsorption_energy[element].value_si * bond
                 except KeyError:
                     continue
-                thermo.H298.value_si += change_in_binding_energy
                 comments.append(f'{bond:.2f}{element}')
-        thermo.comment += " Binding energy corrected by LSR ({}) from {}".format('+'.join(comments), metal_to_scale_from)
+        thermo.H298.value_si += change_in_binding_energy
+        thermo.comment += f" Binding energy corrected by LSR ({'+'.join(comments)}) from {metal_to_scale_from} (H={change_in_binding_energy/1e3:+.0f}kJ/mol)"
         return thermo
 
     def get_thermo_data_for_surface_species(self, species):

rmgpy/thermo/thermoengine.py

@@ -70,7 +70,7 @@ def process_thermo_data(spc, thermo0, thermo_class=NASA, solvent_name=''):
         # correction is added to the entropy and enthalpy
         wilhoit.S0.value_si = (wilhoit.S0.value_si + solvation_correction.entropy)
         wilhoit.H0.value_si = (wilhoit.H0.value_si + solvation_correction.enthalpy)
-        wilhoit.comment += ' + Solvation correction with {} as solvent and solute estimated using {}'.format(solvent_name, solute_data.comment)
+        wilhoit.comment += f' + Solvation correction (H={solvation_correction.enthalpy/1e3:+.0f}kJ/mol;S={solvation_correction.entropy:+.0f}J/mol/K) with {solvent_name} as solvent and solute estimated using {solute_data.comment}'
 
     # Compute E0 by extrapolation to 0 K
     if spc.conformer is None: