RMG-Py icon indicating copy to clipboard operation
RMG-Py copied to clipboard

added test for Tmin Tmax in kinetics data

Open davidfarinajr opened this issue 3 years ago • 2 comments

Motivation or Problem

Kinetics data should have Tmin and Tmax, but the tests do not check for it. See https://github.com/ReactionMechanismGenerator/RMG-database/issues/573

Description of Changes

Added a test to check for Tmin and Tmax in kinetics entries.

davidfarinajr avatar Mar 28 '22 20:03 davidfarinajr

Looking at the tests, a lot of training depositories and kinetics libraries are missing Tmin and Tmax (https://github.com/ReactionMechanismGenerator/RMG-Py/runs/5726638557?check_suite_focus=true). Should we only test the training depository? Is this where it becomes an issue, when adding rules from training?

davidfarinajr avatar Mar 28 '22 21:03 davidfarinajr

@davidfarinajr We discussed forcing family training kinetics and library kinetics to have Tmin and Tmax recorded in the last RMG subgroup (Mar 30 2022), and we plan to do it during the next Hackathon (or one more if we cannot finish). I will merge this PR in after making sure Tmin and Tmax are added.

xiaoruiDong avatar Apr 04 '22 18:04 xiaoruiDong

This pull request is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant pull request, otherwise it will automatically be closed in 30 days.

github-actions[bot] avatar Jun 21 '23 22:06 github-actions[bot]