UCL-ARC / UCL-ARC/rcps-buildscripts
Install Request: LAMMPS-MACE-PLUMED
Nobody has claimed this yet.
- Dominant language
- Shell
- Stars
- 42
- Forks
- 26
- PR merge metrics
- No merged PRs in 30d
Description
Application: LAMMPS any recent stable version that can do for mace package and plumed plugin
Link: https://mace-docs.readthedocs.io/en/latest/guide/lammps_mliap.html
Cluster: Young
Description: does molecular dynamics simulations using MACE as force field source, but also, metadynamics using plumed plugin in GPU
License: It can be found on GitHub. It is open source and a well-known code.
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 with the linked MACE LAMMPS-ML-IAP installation guide and review the repository's existing build scripts for the Young cluster. Confirm a recent stable LAMMPS setup with the MACE package and PLUMED plugin, then verify that GPU molecular dynamics and metadynamics are available on Young.
Written by the indexing model from the issue text.
Assessment
- Domain
- hpc
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 25/100