UCL-ARC / UCL-ARC/rcps-buildscripts
Install Request: GROMACS 2023 (latest update) including CPU, GPU and + Plumed versions [IN05756873] [IN05807314][IN05844418]
Open
Nobody has claimed this yet.
App install
Kathleen
Myriad
- Dominant language
- Shell
- Stars
- 42
- Forks
- 26
- PR merge metrics
- No merged PRs in 30d
Description
Install the latest 2022 release of GROMACS initially on Kathleen.
https://manual.gromacs.org/documentation/2022/download.html
May need to wait for Spack to be available centrally to install.
Contributor guide
No contributing guide indexed for this repository
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 resolving the mismatch between the title's GROMACS 2023 request and the body’s 2022 release, then review the linked GROMACS download documentation. Check whether Spack is now available centrally and determine the required CPU, GPU, and Plumed variants for Kathleen; done means the requested builds are installed and usable there.
Written by the indexing model from the issue text.
Assessment
- Domain
- hpc, infrastructure
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100