pyscf / pyscf/gpu4pyscf

patch 1.7.1 broke grids_noresponse_cc

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#792 2 comments 0 reactions 0 assignees View on GitHub

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Dominant language
Cuda
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Merged PRs (30d)
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Description

The patch 1.7.1 replaced grids_noresponse_cc by a stub which is currently used in the microsoft/skala repo to evaluate nuclear gradients. I think such an impactful change should not have been part of a patch.

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First steps

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  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 at the grids_noresponse_cc entry point and compare its behavior before and after patch 1.7.1. Check how microsoft/skala uses it to evaluate nuclear gradients. Done means restoring the expected non-stub behavior without the patch-level regression and confirming that this use case works.

Written by the indexing model from the issue text.

Assessment

Domain
hpc
Issue type
Bug
Difficulty
3/5
Estimated time
1-2 days
Activity status
Quiet
Clarity
Mostly clear
Newbie friendliness
48/100

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