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pr-omethe-us / PyKED

Python interface to the ChemKED database format
https://pr-omethe-us.github.io/PyKED/
BSD 3-Clause "New" or "Revised" License
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Target is not recognized #121

Open benhoare98 opened 5 years ago

benhoare98 commented 5 years ago

Background

I'm currently putting together a ChemKED file for an ignition delay experiment and the experiment uses fuel concentration as the target, measured by a HeNe laser to determine ignition delay. It doesn't use a typical radical as the target, such as OH*, and therefore ChemKED doesn't validate the file and returns a not implemented error. Is there a way to express this in the file? Thanks in advance for your help!

Code sample, preferably able to be copy-pasted and run with no changes

common-properties: species: &hept

Expected behavior

To successfully indicate that the target is the fuel n-heptane

Actual behavior, including any error messages

Not Implemented Error

PyKED/ChemKED version: 4.1, Python version: 3.6.7, OS version: Windows 10 Home, version 1803

bryanwweber commented 5 years ago

Hi! Specifying the fuel as a target is not permitted at the moment. However, this could be something we support. I'd encourage you to make a pull request to add fuel and/or *fuel as options here: https://github.com/pr-omethe-us/PyKED/blob/master/pyked/schemas/ignition_delay_schema.yaml#L9 It also doesn't make sense for the criteria to be the d/dt max for the fuel, since the fuel concentration should never be increasing. You may need to edit/add a new method to specify how ignition is determined a few lines below that too.