Updates to soln2ck - Githubissues

Niemeyer-Research-Group / pyMARS

Python-based (chemical kinetic) Model Automatic Reduction Software

https://niemeyer-research-group.github.io/pyMARS/

MIT License

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Updates to soln2ck #75

Open tsikes opened 4 years ago

tsikes commented 4 years ago

@xMestas was interested in the changes I made to soln2ck so I'm creating this PR. This unfortunately will add additional dependencies, which is why I did not do this initially. My code requires the newest version of Cantera with the YAML format. I may have also changed the input file requirements, but I can't remember.

Beneficial changes:

Produces more readable CK files by standardizing spacing, number format
Copies notes from input file

There are some shortcomings with how I parse the notes based on matching reactions if there are duplicate reactions etc.

kyleniemeyer commented 4 years ago

Hi @tsikes, thanks for your contribution!

To clarify, when you say this depends on the newest version of Cantera, do you mean version 2.4.0 (the newest stable version) or the upcoming 2.5.0?

tsikes commented 4 years ago

Hey @kyleniemeyer!

I'm referring to the development version 2.5. Perhaps we could instead work together on making a yaml2ck file for Cantera, as discussed in the cantera enhancements thread? Then pyMARS and Frhodo can switch to using that as an output?

An example of the input style that I would prefer can be seen here

khaledcomb commented 1 year ago

@tsikes can you please help me to find the yaml2ck, I want to convert a yaml file to chemkin file but I didn't find this secript here in github or cantera site. Thank you in advance

kyleniemeyer commented 1 year ago

@khaledcomb this currently does not exist - I am working on updating pyMARS to be compatible with Cantera v2.6.x, and the YAML format, but this is not yet ready.