UCL-ARC / UCL-ARC/rcps-buildscripts
Install Request: CP2K 2024.x GPU
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- Dominant language
- Shell
- Stars
- 42
- Forks
- 26
- PR merge metrics
- No merged PRs in 30d
Description
IN:06280988
CP2K GPU https://www.cp2k.org/gpu
Related: #511 for CPU version.
The cuda variants exist in Spack, we should be able to add a similar install with them switched on. Spack 0.20 knows about CP2K 2023.1 and can build a cuda variant for that. The dev version of the package uses cmake as build system and knows about 2023.2 (https://github.com/spack/spack/blob/develop/var/spack/repos/builtin/packages/cp2k/package.py).
Unless more features are GPU enabled in the 2023.2 version, they do not have a preference between the two.
Contributor guide
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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 comparing the existing CPU install referenced in #511 with Spack's CP2K package.py, especially the CUDA variant and supported 2023.x versions. Confirm which CP2K version and GPU options the build scripts should use; done means a matching GPU install configuration is added and its build succeeds.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cmake, shell
- Domain
- build-system, hpc
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 38/100