class arkane.ThermoJob(species, thermo_class)

A representation of an Arkane thermodynamics job. This job is used to compute and save the thermodynamics information for a single species.


Get an element count in a dictionary form (e.g., {‘C’: 3, ‘H’: 8}) from the species.conformer attribute.


Element count, keys are element symbols,

values are number of occurrences of the element in the molecule.

Return type:


execute(output_directory=None, plot=False)

Execute the thermodynamics job, saving the results within the output_directory.

If plot is true, then plots of the raw and fitted values for heat capacity, entropy, enthalpy, gibbs free energy, and hindered rotors will be saved.


Generate the thermodynamic data for the species and fit it to the desired heat capacity model (as specified in the thermo_class attribute).


Plot the heat capacity, enthapy, entropy, and Gibbs free energy of the fitted thermodynamics model, along with the same values from the statistical mechanics model that the thermodynamics model was fitted to. The plot is saved to the file thermo.pdf in the output directory. The plot is not generated if matplotlib is not installed.


Appends the thermo block to chem.inp and species name to species_dictionary.txt within the outut_directory specified


Save the results of the thermodynamics job to the file located in output_directory.