ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Fix LOT syntax automatically
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
An wb97xd/def2-tzvp job on Gaussian will fail, since Gaussian rejects the hyphen in this basis set. There are other nuances per ESS, and ARC should know about them and auto-correct (with a heads-up warning) since it knows the ESS as well.
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 locating ARC's handling of LOT and ESS-specific Gaussian input syntax, using the wb97xd/def2-tzvp example as the initial case. Add automatic correction with a heads-up warning, then verify that Gaussian jobs receive accepted basis-set syntax without changing valid inputs for other ESS choices.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Mostly clear
- Newbie friendliness
- 48/100