PyCatKin is a class-based Python toolset for catalysis kinetics calculations. It includes modules for energy span analysis and mean-field microkinetic modelling with ideal reactor models.
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Issue with TOF and DRC Data Saving in run_temperatures Function #3
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
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!