Compatibility with pbc
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- Dominant language
- Cuda
- Stars
- 351
- Forks
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Description
This is more of a question than an issue.
Would it be possible to use gpu4pyscf with pbc calculations? If so are there any tutorials available? If not are there plans to make it available at some point?
I don't see any pbc modules in the code but I wanted to make sure whether it is or isn't possible to repurpose it for pbc calculations without major problems?
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 does not name any files or tests; it notes that no PBC modules are visible in the code. Start by checking the repository for PBC-related modules and existing GPU integration entry points. Done means documenting whether PBC calculations are supported, whether they can be adapted without major problems, and whether tutorials or planned support exist.
Written by the indexing model from the issue text.
Assessment
- Domain
- hpc
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 20/100