ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Save an RMG dictionary for species
Open
Nobody has claimed this yet.
Good first issue
Type: Feature
- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
ARC doesn't save the 2D connectivity information for species (only after thermo is calculated, then it appears in the libraries), we think it should also output an RMG dictionary by default for each species
Contributor guide
No contributing guide indexed for this repository
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 the species output and library-generation entry points mentioned in the issue, then trace when 2D connectivity is currently written after thermo calculation. Done means each species produces an RMG dictionary by default, including before thermo is calculated, with the existing library output still working.
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
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100