A representation of a CanTherm thermodynamics job. This job is used to compute and save the thermodynamics information for a single species.
Execute the thermodynamics job, saving the results to the given outputFile on disk.
Generate the thermodynamic data for the species and fit it to the desired heat capacity model (as specified in the thermoClass 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.
Save the results of the thermodynamics job to the file located at path on disk.