Newer versions of GPU4PySCF break the nuclear gradient implementation
Open
A pull request for this has already been merged.
- #85 by @kjh-giesbertz — merged
- Dominant language
- Python
- Stars
- 262
- Forks
- 35
- Avg merge
- 2d 16h
- Merged PRs (30d)
- 9
Description
problem
From GPU4PySCF 1.7.2 the routine grids_noresponse_cc is not available anymore which is used in the implementation for the nuclear gradient calculation
quick fix
limit the version of gpu4pyscf to max 1.7.0
real fix
Fix the nuclear gradient calculation
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 nuclear gradient implementation and its use of GPU4PySCF's grids_noresponse_cc routine. Check the behavior with GPU4PySCF versions newer than 1.7.0 and compare it with the merged pull request; done means the nuclear gradient calculation works without pinning GPU4PySCF to 1.7.0.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- hpc
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100