ReactionMechanismGenerator / ReactionMechanismGenerator/T3
Make T3 more robust w.r.t PDep ME solution
Open
Nobody has claimed this yet.
Type: Feature
- Dominant language
- Python
- Stars
- 14
- Forks
- 7
- Avg merge
- 22h 36m
- Merged PRs (30d)
- 22
Description
When RMG crushes due to a PDep k(E) error, do the following:
- Examine the requested T range in the RMG PDep block, reducing this range (esp. the high T side) might help it converge
- Get the network number and extract all wells and calc thermo for them (also path reaction rate coefficients?)
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 files or tests are named. Start by locating the handling for RMG PDep k(E) errors and the code that processes the PDep block; trace how the requested temperature range and network number are available. Done means the failure path can reduce the temperature range and extract wells for thermochemistry, with path reaction rate coefficients considered as specified.
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
- 35/100