I’m trying to fit a multi-component langmuir model on top of a pulse experiment with two main components using CADET Match. I saw a topic about fitting three component fitting, and learned that I needed to split out the components into features within the experiment. Have done so now, but the simulations keeps failing. No error appearing, but no results appearing either. Does anyone know how to get this simulation started? I already tried adding initial guesses, but it doesn’t do anything.
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I figured out the problem. I was running CADET Match v0.7.1 still, updating to v0.8.15 solved most of my issues. There were some other issues, such as the fact that the program demans bound and component values for autokeq transform even though the documentation claims that index is also fine, but I managed to get it running in the end.
I do have one remaining question, often it is stated by the solver that the simulation failed. However, when I try some of the values the simulation failed at myself, the simulation runs without problems. Does this mean the simulation actually failed or that there was not improvement towards the minimization?
This is odd. I just ran the self-test for CADETMatch and I checked with index and ran into no issues.
Could you post the results directory somewhere?
Do you mean the results before or after I updated cadet match? Because the ones from before the update are included in the link above. If you want the results after the update, I will need to rerun the code.
What I want to see are the logs after you updated and the configuration file. There should be no issues with it working and the configuration file snippet I posted worked when I tested it locally.
I tried your config now, so only providing the index, not component and bound, and now it works without problems. Not sure what happened there. I did install everything new on a laptop, but should be the same config as on my desktop. Let me try it on my desktop as well, will come back to you.
I ran it on my desktop, and it does work with only index. The only difference was that I deleted the results folder and .json file.