Structure optimisation (pyiron_workflow)

This repository demonstrates structure optimisation using the pyiron_workflow framework. The workflow is engine-agnostic and is demonstrated here with LAMMPS.

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-structure-optimisation

conda activate pyiron-workflow-structure-optimisation

Or using conda

conda env create -f environment.yml -n pyiron-workflow-structure-optimisation

conda activate pyiron-workflow-structure-optimisation

To update an existing environment after changes to environment.yml

mamba env update -f environment.yml -n pyiron-workflow-structure-optimisation

or

conda env update -f environment.yml -n pyiron-workflow-structure-optimisation

```

Run the workflow

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

```bash

jupyter lab

or

jupyter notebook

```

Then open structure_optimisation.ipynb and run all cells.