ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Stable functional test
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- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
Is your feature request related to a problem? Please describe.
The CI fails sometimes due to an error related to reading yaml files in the kinetic tests, regarding the conformers of the TS. I have added a temporary fix for that, however, a more stable solution is required in the future.
Describe the solution you'd like
Perhaps using FF instead of gfn2 (semi- empirical) can lead to a more stable (and even probably faster) CI. When a FF adapter will be implemented, it should be used in the functional test.
Describe alternatives you've considered
One can also try to fix the current issue with the CI.
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 with the kinetic tests and the functional test's YAML-reading failure in CI. Compare the current gfn2-based path with the proposed FF adapter, and investigate whether the existing CI issue can be reproduced. Done means the functional test has a stable solution and CI no longer fails intermittently for this error.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- ci-cd, testing-qa
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 20/100