ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Consider implementing MRCC
Open
Nobody has claimed this yet.
Type: Feature
- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
We can consider adding an adapter for MRCC (https://www.mrcc.hu/index.php), which is a free ESS for non-commercial usage.
It was used by this study and seems to give accurate energies, I don't know how it performs wrt DFT.
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
The issue names no repository file, test, or entry point for the adapter. Start by reviewing the MRCC site and locating how existing external quantum-chemistry adapters are integrated; the work is done when MRCC support is implemented and its behavior is validated against the project’s expectations.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100