https://github.com/luthaf/mlip-2023-tutorial

https://github.com/luthaf/mlip-2023-tutorial

Last synced: 3 months ago
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• Host: GitHub
• URL: https://github.com/luthaf/mlip-2023-tutorial
• Owner: Luthaf
• Created: 2023-11-02T16:07:09.000Z (about 1 year ago)
• Default Branch: master
• Last Pushed: 2023-11-07T10:16:02.000Z (about 1 year ago)
• Last Synced: 2023-12-13T16:01:51.966Z (about 1 year ago)
• Language: Jupyter Notebook
• Size: 10.2 MB
• Stars: 7
• Watchers: 1
• Forks: 2
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# Training a Machine Learning Interatomic Potential with metatensor

This repository contains the notebook for the tutorial on training fully custom

MLIP using metatensor, presented during the CECAM/Psi-k school on MLIP of 2023

(https://www.mlip-workshop.xyz).

## Running the tutorials

You should go through the different notebooks in this repository in order.

Everytime you see this icon

![TASK](images/clipboard.png)

This means you need to modify the code to make it work and make a small test

pass. All the modifications should only require basic Python knowledge, and no

specific PyTorch/Metatensor/Rascaline knowledge.

## Installation

You don't need to install the code if you are participating to the school

on-site, we are already providing you with an environment for this on the Puhti

supercalculator.

If you are joining the school remotely, or want to re-run this tutorial after

the school ends, here is how you can install everything needed!

You'll need a working conda installation, and to run the following commands:

```bash

git clone https://github.com/Luthaf/mlip-2023-tutorial

cd mlip-2023-tutorial

conda env create --file install/environment.yaml

conda activate metatensor-mlip-2023

./install/extra-pip-packages.sh

# OPTIONAL, only run if you want to run the last notebook

# (running metatensor models inside LAMMPS)

./install/build-lammps.sh

```