Autodesk / Autodesk/molecular-design-toolkit
Update version-pinned dependencies
Open
- Dominant language
- Python
- Stars
- 174
- Forks
- 37
- PR merge metrics
- No merged PRs in 30d
Description
Master list of dependencies to update:
- AmberTools (16 -> 17)
- PySCF (1.1 -> 1.3)
- OpenMM (7 -> 7.1)
- OpenBabel (???)
- Docker (keep up with latest)
- NWChem (move to public release with QM/MM)
Contributor guide
Research direction
No files, tests, or entry points are identified in the issue. Start by locating the dependency declarations and Docker configuration, then determine the current versions and compatibility checks for the listed dependencies. Done is not fully defined because the OpenBabel version is unknown and the required NWChem public release needs clarification.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- docker, python
- Domain
- build-system, devops
- Issue type
- Refactor
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 20/100