From 165753b284da5863c4bdefa59aa62b9c5e95106a Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Tue, 14 Nov 2023 10:36:15 +0100 Subject: [PATCH 1/2] Now reading gibbs free energy and enthalpy --- TCutility/results/adf.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/TCutility/results/adf.py b/TCutility/results/adf.py index e82e6fb5..27a44c68 100644 --- a/TCutility/results/adf.py +++ b/TCutility/results/adf.py @@ -121,6 +121,10 @@ 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) From b63a4af7bb7fede98a9694f70ead12cb025978c8 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Tue, 14 Nov 2023 10:37:20 +0100 Subject: [PATCH 2/2] Added missing energy keys to docstring --- TCutility/results/adf.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/TCutility/results/adf.py b/TCutility/results/adf.py index 27a44c68..a913f2ff 100644 --- a/TCutility/results/adf.py +++ b/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|).