Add multiple reaction test #57
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jbreue16
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Jul 28, 2025
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jbreue16
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Thanks for starting this, great to finally have some reaction tests here!
I think once you have verified on your end that the results match for the old and new interface, we should only implement the new interface, otherwise we'll have to remove that code again in the future when the old interface is deprecated. I suggest you compute reference solutions with the new interface, store them under data/CADET-Core_reference/reactions, and update the test functions to compare to that reference solutions.
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This pull request enhances the
src/verify_cadet-core.pyscript by adding functionality to test reaction models and integrating them into the existing workflow. The most important changes include importing a new module, enabling reaction tests, and implementing specific reaction test cases.Additions to reaction testing:
multiple_reactionsmodule import to support reaction testing functionality. ([src/verify_cadet-core.pyR38](https://github.com/cadet/CADET-Verification/pull/57/files#diff-32a96d33bd56851c4b04cc2065f66a8a1fa3ced0921e0f5a4d6d88cb160c44f3R38))run_reaction_tests, set toTrueby default, to enable or disable reaction tests. ([src/verify_cadet-core.pyR60](https://github.com/cadet/CADET-Verification/pull/57/files#diff-32a96d33bd56851c4b04cc2065f66a8a1fa3ced0921e0f5a4d6d88cb160c44f3R60))multiple_reactions_grm_test_bulk,multiple_reactions_lrmp_test_bulk, andmultiple_reactions_mct_test_bulk) and integrated them into the workflow. These tests generate output files and optionally delete them after execution. ([src/verify_cadet-core.pyR158-R168](https://github.com/cadet/CADET-Verification/pull/57/files#diff-32a96d33bd56851c4b04cc2065f66a8a1fa3ced0921e0f5a4d6d88cb160c44f3R158-R168))