LAMMPS example (pyiron_workflow)

This repository demonstrates a minimal LAMMPS workflow using the pyiron_workflow framework.

You can fork this repository and populate it with your own data.

Installation

Create and activate the conda environment from the provided environment.yml:

```bash

Using mamba (recommended)

mamba env create -f environment.yml -n pyiron-workflow-lammps

conda activate pyiron-workflow-lammps

Or using conda

conda env create -f environment.yml -n pyiron-workflow-lammps

conda activate pyiron-workflow-lammps

To update an existing environment after changes to environment.yml

mamba env update -f environment.yml -n pyiron-workflow-lammps

or

conda env update -f environment.yml -n pyiron-workflow-lammps

```

Run the workflow

Open and execute the notebook example.ipynb in this directory:

```bash

jupyter lab

or

jupyter notebook

```

Then open example.ipynb and run all cells.