JoshuaSBrown / JoshuaSBrown/QC_Tools
Support for other QC packages
Open
good first issue
help wanted
- Dominant language
- C++
- Stars
- 35
- Forks
- 15
- PR merge metrics
- No merged PRs in 30d
Description
Currently, CATNIP only supports Gaussian, there is no reason why this has to be the case, I could use some help finding out how to output the molecular orbital information from other QC packages.
Contributor guide
No contributing guide indexed for this repository
Research direction
The issue names no files, tests, entry points, or target QC packages. Start by locating the existing Gaussian output handling and defining which packages and molecular-orbital information must be supported. Done means the selected packages produce the required molecular-orbital output alongside Gaussian support.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cpp
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100