ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
ARC uses a fine grid although it deduced that it shouldn't
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
Describe the bug
Got the following in the log file:
Ending job opt_a62406 for HNNO (run time: 0:35:17)
Error: Optimization job for HNNO with a fine grid terminated successfully on the server, but crashed during calculation. NOT running with fine grid again.
Running local queue job opt_a62438 using gaussian for HNNO (fine opt)
How to reproduce
Run [O-][N+]=N at B2PLYPD3/aug-cc-pVTZ
Expected behavior
Continue without a fine grid if necessary, or trsh in another way (?)
Seems like trsh keywords are not transmitted well into the Scheduler
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
No file or test is named; reproduce [O-][N+]=N at B2PLYPD3/aug-cc-pVTZ and trace how the fine-grid decision and trsh keywords move through the Scheduler. Done means the job does not retry with a fine grid after that failure, or the intended troubleshooting settings reach the Scheduler correctly.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100