Regression test model comparison tool attributes wrong reaction family?

Abierto
  • ¿Algo no está bien?
#2,492 3 comentarios 0 reacciones 0 asignados Ver en GitHub

Los mantenedores suelen responder en 9 días

Nadie ha tomado este issue todavía.

Evaluación

Dificultad
4/5
Tiempo estimado
3-5 días
Aptitud para principiantes
35/100
Tipo de issue
Error
Claridad
Bastante claro
Estado de actividad
Estancado
Stack tecnológico
python
Área
backend, testing-qa

Línea de trabajo

Ejecuta la prueba de regresión liquid_oxidation e inspecciona sus logs completos, los artefactos del diff y el archivo chemkin anotado. Rastrea la comparación de reacciones y la anotación mostradas para CCOO y determina dónde se asigna o interpreta el origen de intra_H_migration. Se considera terminado cuando el diff del modelo ya no atribuye la reacción bimolecular a esa familia unimolecular.

Escrito por el modelo de indexación a partir del texto del issue.

Descripción

bug
Bug Description

The regression test is reporting for liquid_oxidation-core.log

Test model has 37 species.
Original model has 37 species.
Test model has 216 reactions.
Original model has 215 reactions.
The tested model has 1 reactions that the original model does not have.
rxn: CCO[O](29) <=> [OH](22) + CC=O(69)		origin: intra_H_migration

similarly for liquid_oidation-edge.log

The original model has 1 reactions that the tested model does not have.
rxn: CCO[O](29) <=> C[CH]OO(73)		origin: intra_H_migration
The tested model has 1 reactions that the original model does not have.
rxn: CCO[O](29) <=> [OH](22) + CC=O(69)		origin: intra_H_migration

The family intra_H_migration is meant to be intra-molecular Hydrogen migration, meaning a hydrogen atom migrates within a molecule. It should be a unimolecular reaction. The image is
intra_H_migration

The reaction above has two products:

CCO[O](29) <=> [OH](22) + CC=O(69)

Clearly it shouldn't come from intra_H_migration, like it claims.

Perhaps it comes from a pressure dependent network, one reaction of which is intra_H_migration?

So maybe the bug is just in the comparer tool used by the regression testing misinterpreting the comments on the reaction? Or perhaps the comments are being written incorrectly?

Anyway, there's a bug somewhere.

How To Reproduce

Run the liquid_oxidation regression test.
Could also inspect the logs in the artifacts of any recent test run, eg. full results (31mb) or just the diff (15kb).

I suggest looking at the annotated chemkin file from the full logs to see what comment is being put on that reaction.

Expected Behavior

The results of the model diff wouldn't be confusingly attributing a bimolecular reaction to origin: intra_H_migration.

Lenguaje dominante
Python
Estrellas
541
Forks
265
Merge medio
8 h 49 min
PR fusionados (30 d)
1

Preparar el entorno

Primeros pasos

  1. Lee el issue completo y luego la guía de contribución del proyecto.
  2. Comenta en el issue que vas a ocuparte — evita que dos personas hagan lo mismo.
  3. Haz un fork del repositorio y trabaja en una rama.
  4. Abre un pull request que haga referencia al número del issue.

Más de ReactionMechanismGenerator/RMG-Py

Todos los issues de ReactionMechanismGenerator/RMG-Py

Issues similares

Más issues de Python

Recibe los nuevos issues en tu correo

Un resumen breve de issues de GitHub para principiantes.