Issue with TOF and DRC Data Saving in run_temperatures Function

[Shedo28]

Hello PyCatKin team,

I thank you for the precious time spent creating this wonderful open source software. I'm really enjoying it and learning a lot.

Currently, I'm running the DMTM example and everything is going smoothly. However, I'm experiencing an issue with the run_temperatures function when trying to save both Turnover Frequency (TOF) and Degree of Rate Control (DRC) data.
Despite setting tof_terms in the script, only the drcs_vs_temperature data file is saved in the output directory, while the TOF data is missing. I also tried to combine (r5 and r9) from the rates_vs_temperature file and plotted it, but the TOF plot there differs from the expected results.

Here’s the code snippet:

from pycatkin.functions.load_input import read_from_input_file
from pycatkin.functions.presets import run_temperatures
import numpy as np

sim_system = read_from_input_file()
temperatures = np.linspace(start=400, stop=800, num=17, endpoint=True)
tof_terms = ['r5', 'r9']

run_temperatures(sim_system=sim_system,
temperatures=temperatures,
tof_terms=tof_terms,
steady_state_solve=True,
plot_results=True,
save_results=True,
fig_path='figures/',
csv_path='outputs/')

Could you please advise if additional settings are required to output TOF data, or if there might be an issue with the current function?

Thank you for your assistance; your team is great!