MCSCF get_h2eff in GPU?
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feature request
- Dominant language
- Cuda
- Stars
- 351
- Forks
- 84
- Avg merge
- 3d 2h
- Merged PRs (30d)
- 35
Description
I am currently seeking for the GPU version of the 'get_h2eff' function in the original PySCF, which might be a significant bottleneck for our group's method. My question is:
- whether it is currently being developed by anybody, and
- if it is currently not one of the biggest considerations in development, can we develop one?
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
Start by locating the original PySCF implementation of get_h2eff and checking whether a GPU version is already being developed. Define the scope for a GPU implementation and how its performance would be evaluated; the issue names no files or tests, so those entry points must first be identified.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- hpc, performance
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 20/100