Need to get NASA polynomial fitted to a standardized temperature range

[CMDePompa]

Hi, I'm getting thermo for several species and need to standardize the fits as follows: low temperature fit 200-1000K, "switch temperature" of 1000K, and high temperature fit of 1000-5000K. I've tried to modify some of the source code for this and Arkane still runs, but isn't getting the temperature ranges I need. I've looked at the thermo.py and statmech.py source codes, but I think I must be missing something somewhere else, or not making the right changes. Help!

[CMDePompa]

Update: I figured it out. For anyone else who needs to make these adjustments as well, here's my solution:

Find "thermo.py" in the source code, which for most folks will be inside the Docker image (/rmg/RMG-Py/arkane/thermo.py) and open the file editor in Docker. Make the following changes to the source code, save, and run Arkane as usual.

In line 119:
the original code is: Tlist = np.arange(10.0, 3001.0, 10.0, float)
where 10.0 is the low temperature, 3001.0 is the high temperature, and 10.0 is the step, or spacing between values in the list. Adjust those values to whatever matches your needs, and keep the decimal points and "float" keyword.

In line 156:
the original code is: species.thermo = wilhoit.to_nasa(Tmin=10.0, Tmax=3000.0, Tint=500.0)
here, Arkane is fitting the NASA polynomial to the Wilhoit Equation results, and the Tmin and Tmax are again the low and high temperatures you changed in line 119. If like me you also need to change the intermediate or switch temperature, change Tint to the desired value AND add fixedTint=True since by default the code adjusts to find the value corresponding to the smoothest fit (meaning the default is fixedTint=false). For example, my source code looks like this now at line 156:
species.thermo = wilhoit.to_nasa(Tmin=200.0, Tmax=5000.0, Tint=1000.0, fixedTint=True)
(more info: https://reactionmechanismgenerator.github.io/RMG-Py/reference/thermo/wilhoit.html)

Lastly, if you need the "output.py" file that is generated, you can also modify the code at line 179 to generate a table with more appropriate temperatures.