Ben-Payton / Ben-Payton/ben_sci_tools
Add implementation to modify restart files to what is needed for reaxff
Open
enhancement
- Dominant language
- Python
- Stars
- 2
- Forks
- 2
- PR merge metrics
- No merged PRs in 30d
Description
Reaxff inputs don't need bonding information, dohedrals, etc. Write a function to strip that. It may be worth creating a class for making merged input files later.
Contributor guide
No contributing guide indexed for this repository
Research direction
The issue names no files, tests, or entry points. Start by locating the existing restart-file handling and determine which ReaxFF input sections must be removed, including bonding information and dihedrals. Done means a function produces restart files containing only the information needed for ReaxFF.
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
- Needs clarification
- Newbie friendliness
- 25/100