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CatMAP on Jupyter

1

Although I have been able to install CatMap via Ubuntu and can as well run jobs. However, I have decided to switch to using Jupyter notebook. Presently, I am trying...

Shedo28

Error Running CatMAP reactionModel

2

Hello CatMAP community, I just encountered similar issue @lrjohnson494 posted sometimes in 2018. I've been trying all day to resolve it but to no avail. I've perused my .mkm file...

Shedo28

Dear all, I can't write Free Energy Diagrams when I use "harmonic_adsorbate". I want to know the reason, however, I can't find where free_energy_dict is. I would appreciate it if...

KS-spec

NameError: name 'null' is not defined

1

Hi! When running the catmap tutorial, I'm running into the following error when executing the reaction model. I do not see 'null' appearing in the code as I understand this...

HetCatChem91

As noted in the below pull request, the "formation_energy" field in the input file is actually the electronic energy contribution to the relative formation energy (it's not the full formation...

AdityaSavara

Error with manually defined species_name

1

Hi all, I was playing around with the CO_oxidation.mkm example, trying to add user-defined species names to the setup file, but encountered errors. Following are the specific changes I made:...

lschm777

Blank squares in output plots

8

Hi, I tried running the codes provided in the tutorial, but instead of getting the same volcano plots as demonstrated in the tutorial, there are some blank squares in my...

siqiwang55

Hi all, Can someone tell me how to get reaction conditions (production rate, coverage, etc) as a function of just one variable such as temperature or pressure? thanks in advance!

lakshithajasin

deepakpatil-coder

I am trying to reproduce the automatic fitting of adsorption-adsorption interaction parameters from the tutorial. I have included "interaction_fitting_mode = 'average_self'" as instructed, and when I run mkm_job.py, I get...

Lillejanur