Pure grain boundary properties (pyiron_workflow)

This repository demonstrates computing pure grain boundary properties 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-grain-boundary-properties
conda activate pyiron-workflow-grain-boundary-properties

# Or using conda
conda env create -f environment.yml -n pyiron-workflow-grain-boundary-properties
conda activate pyiron-workflow-grain-boundary-properties

# To update an existing environment after changes to environment.yml
mamba env update -f environment.yml -n pyiron-workflow-grain-boundary-properties
# or
conda env update -f environment.yml -n pyiron-workflow-grain-boundary-properties

Run the workflow

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

jupyter lab
# or
jupyter notebook

Then open pure_grain_boundary_study.ipynb and run all cells.