ReactionMechanismGenerator / ReactionMechanismGenerator/T3
Running PDep SA takes a long time
Open
Nobody has claimed this yet.
Type: Feature
- Dominant language
- Python
- Stars
- 14
- Forks
- 7
- Avg merge
- 22h 36m
- Merged PRs (30d)
- 22
Description
Is your feature request related to a problem? Please describe.
Running PDep SA takes a long time
Describe the solution you'd like
I'd like T3 to first monitor how long it takes to run each PES and log it, just for our assessment.
Next, we should perhaps prune PESs before running SA on them
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 T3 entry point that runs PDep SA and its per-PES execution path. Measure and log each PES runtime first; then review the resulting timings to define and validate any PES-pruning approach before running SA.
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
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100