ReactionMechanismGenerator / ReactionMechanismGenerator/T3
Report why species did not converge
Open
Nobody has claimed this yet.
Type: Feature
- Dominant language
- Python
- Stars
- 14
- Forks
- 7
- Avg merge
- 22h 36m
- Merged PRs (30d)
- 22
Description
Add the reason the species did not converge to the T3 output:
Species for which thermodynamic data did not converge:
Label SMILES Reason for calculating thermo for this species
----- ------ ----------------------------------------------
(FAILED) H2NO3_0 [O-][NH2+]O[O] ['All core species']
(FAILED) C3H6NO3_1 CC(=COO[NH])O ['All core species']
(FAILED) C4H7N2O3_2 [N]=CNOOC=C(O)C ['All core species']
(FAILED) C3H3O3_3 O=[C]CC(=O)O ['All core 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 tracing the T3 output generation and the code that reports species failing thermodynamic convergence. Use the issue's sample table to identify where the failure reason is available, then confirm that the T3 output includes that reason for each failed species.
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
- 45/100