pyscf / pyscf/gpu4pyscf

Bundle libxc.so instead of providing external dep

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#741 1 comment 0 reactions 0 assignees View on GitHub

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Dominant language
Cuda
Stars
351
Forks
84
Avg merge
3d 2h
Merged PRs (30d)
35

Description

Hello,

Since the dep gpu4pyscf-libxc is only to provide libxc.so, it would make sense to bundle it inside GPU4pyscf instead of having it as an external dep.

Moreover, especially, since its source live under the same tree, but the versionning differ.

This would make distribution easier as well.

Cheers,

Contributor guide

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First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Start by tracing how the external gpu4pyscf-libxc dependency currently supplies libxc.so and how its source is arranged under the same tree. Review the distribution and versioning setup; done means libxc is bundled and distribution no longer requires that external dependency.

Written by the indexing model from the issue text.

Assessment

Domain
build-system
Issue type
Feature
Difficulty
4/5
Estimated time
3-5 days
Activity status
Quiet
Clarity
Needs clarification
Newbie friendliness
35/100

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