ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Identify proper LOT format by software
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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.
When running wb97xd/def2-TZVP in Gaussian, through ARC, ARC cannot recognize this level in its freq scaling factors file, and spawns freq scaling jobs, that all fail. the correct formatting for Gaissian is of course def2tzvp w/o the "-".
Describe the solution you'd like
Would be fantastic if ARC knew this on its own, being more forgiving for user formatting
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 ARC's Gaussian frequency-scaling-factor lookup when given the level wb97xd/def2-TZVP. Check how level-of-theory strings are formatted before lookup; done when this input resolves to Gaussian's def2tzvp form and no failing frequency-scaling jobs are spawned.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Quiet
- Clarity
- Mostly clear
- Newbie friendliness
- 55/100