Merge pull request #64 from TheoChem-VU/reading-of-thermodynamic-data

Reading of thermodynamic data

TCutility/results/adf.py

@@ -77,6 +77,8 @@ def get_properties(info: Result) -> Result:
             - **energy.orbint.{symmetry label} (float)** – orbital interaction energy from a specific symmetry label (|kcal/mol|).
             - **energy.pauli.total (float)** – total Pauli repulsion energy (|kcal/mol|).
             - **energy.dispersion (float)** – total dispersion energy (|kcal/mol|).
+            - **energy.gibbs (float)** – Gibb's free energy (|kcal/mol|). Only populated if vibrational modes were calculated.
+            - **energy.enthalpy (float)** – enthalpy (|kcal/mol|). Only populated if vibrational modes were calculated.
             - **vibrations.number_of_modes (int)** – number of vibrational modes for this molecule, 3N-5 for non-linear molecules and 3N-6 for linear molecules, where N is the number of atoms.
             - **vibrations.number_of_imaginary_modes (int)** – number of imaginary vibrational modes for this molecule.
             - **vibrations.frequencies (float)** – vibrational frequencies associated with the vibrational modes, sorted from low to high (|cm-1|).
@@ -121,6 +123,10 @@ def read_vibrations(reader: cache.TrackKFReader) -> Result:
     ret.energy.pauli.total = reader_adf.read('Energy', 'Pauli Total') * constants.HA2KCALMOL
     ret.energy.dispersion = reader_adf.read('Energy', 'Dispersion Energy') * constants.HA2KCALMOL
 
+    if ('Thermodynamics', 'Gibbs free Energy') in reader_adf:
+        ret.energy.gibbs = reader_adf.read('Thermodynamics', 'Gibbs free Energy') * constants.HA2KCALMOL
+        ret.energy.enthalpy = reader_adf.read('Thermodynamics', 'Enthalpy') * constants.HA2KCALMOL
+
     # vibrational information
     if ('Vibrations', 'nNormalModes') in reader_adf:
         ret.vibrations = read_vibrations(reader_adf)