yqshao/tips repository overview

⁠The Interactomic Potential Suite (TIPS)

TIPS is a set of tools for performing simulation with interatomic potentials. TIPS is designed to streamline the composing of active learning workflows for interatomic potentials.

!!WARNING!! this is a project in active development, nothing is guaranteed to work.

⁠Quick start

Tips are contains a set of nextflow scripts that can be used without installation.

nextflow run yqshao/tips --initDs 'test.xyz'

You can find how to install and extend TIPS in the documentation⁠. TIPS also provides a command line utility for tasks like dataset screening, conversion. More information can be found here here⁠.

The workflows are composed in the Nextflow language, making the workflows portable and easy to scale for a variety of computational resources. In the above case, it's trivial to run the workflow on a HPC cluster with the below config file

process {
    withlabel: 'pinn' {cpus = 20}
    withlabel: 'lammps' {cpus = 1}
    executor='slurm'
}

singularity {
    enabled = true
}