ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Run statmech independently for each species / reaction
Nobody has claimed this yet.
- 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.
We try to solve two issues. The more pressing one is that we can only compare E0 of R/TS/P in a reaction once all freqs + rotors are taken into account and statmech was executed. This is important to know when to choose a different TS. Currently ARC only compares the electronic energy of R/TS/P. The second issue is that if the ARC run crashes for some reason, at least the computed species / reactions will be already outputed.
Describe the solution you'd like
We'd like to run statmech independently for each species / reaction, and append the result to the respective RMG library.
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 tracing the existing statmech execution and the flow that appends results to the RMG library. Confirm how species and reactions are currently processed together, then define completion as independent processing with each computed result output even if the overall ARC run later crashes.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 25/100