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ReactionMechanismGenerator / RMG-tests

Continous Integration Testing Platform for RMG-Py
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Added a catalytic combustion example #71

Closed kblondal closed 1 year ago

kblondal commented 5 years ago

Should take around 3 minutes to run.

kblondal commented 5 years ago

Sounds good. Do you propose binding energies for a specific metal? Otherwise I can look up binding energies on for example Pd(111) and put those instead.

mliu49 commented 5 years ago

Thanks! I agree that you can probably turn generate output html off.

Could you also add the test to travis.yml so it gets run? It can probably go in the same section as the minimal example: https://github.com/ReactionMechanismGenerator/RMG-tests/blob/master/.travis.yml#L33

Once this is ready, we can make a dummy RMG-Py branch to make travis run the new test.

mliu49 commented 5 years ago

Seems like this might be more complicated than expected. The test failed because there isn't a chem_annotated.inp file: https://travis-ci.org/ReactionMechanismGenerator/RMG-tests/jobs/544305349

So we'll have to update RMG-tests to account for that. What are the output files that we should compare for catalyst jobs?

rwest commented 5 years ago

chem_annotated-gas.inp and chem_annotated-surface.inp would be the equivalent. (Or the cantera will merge them into a single .cti file)

sevyharris commented 1 year ago

I'm making a new PRto avoid the difficulties of switching the commits over from master to main.

sevyharris commented 1 year ago

closing this, since it's been moved here: https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2514