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:

# 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:

jupyter lab
# or
jupyter notebook

Then open structure_optimisation.ipynb and run all cells.