ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Create a log file per species
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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 many species / reactions in ARC, it is often helpful to trace the history of a single species or TS. The current log file is too large to do that conveniently.
Describe the solution you'd like
Create a log file in the output folder of each species / TS with the relevant data.
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 existing log creation and output-folder entry points, then determine how species and transition states are represented during a run. Done means each species or TS has an output-folder log containing its relevant trace data.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 25/100