ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Improve critical property unit tests
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- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
From #636, we noticed that some of the critical pressure estimates were wrong, despite the unit tests passing for them.
Our unit tests did not sufficiently test against other implementations of Joback or values from the thesis. So the critical pressure was silently incorrect for a long time.
To prevent this from happening again, and ensure everything else is properly calculated, we should include checks against a diverse set of molecules, maybe from JRgui or hand-picked from Joback's papers.
Contributor guide
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First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by reviewing issue #636 and the existing unit tests for critical pressure and related critical-property estimates. Consult the Joback papers, thesis values, and other implementations such as JRgui to identify a diverse comparison set; the work is done when the tests check those reference values and expose incorrect calculations.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- testing
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100