GCCSD with SOC calculations using GPU
Open
Nobody has claimed this yet.
- Dominant language
- Cuda
- Stars
- 351
- Forks
- 84
- Avg merge
- 3d 2h
- Merged PRs (30d)
- 35
Description
CCSD(T) calculations with spin orbit coupling are computationally expensive, especially running on just CPUs. Is it possible to include GPU capability to run these calculations?
Contributor guide
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 CCSD(T), spin–orbit coupling, CPU execution, and GPU capability, but no files, tests, or entry points. Start by locating the implementations for CCSD(T) and spin–orbit coupling and checking how GPU execution is currently exposed. Done requires an agreed implementation scope plus validated GPU results for these calculations.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- hpc
- Domain
- hpc
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Quiet
- Clarity
- Needs clarification
- Newbie friendliness
- 28/100