Bulk solution energy of a solute (pyiron_workflow)

This repository demonstrates computing the bulk solution energy of a substitutional solute in a host lattice using the pyiron_workflow framework. The workflow is engine-agnostic and is demonstrated here with LAMMPS.

Installation

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

# Using mamba (recommended)
mamba env create -f environment.yml -n pyiron-workflow-bulk-solution
conda activate pyiron-workflow-bulk-solution

# Or using conda
conda env create -f environment.yml -n pyiron-workflow-bulk-solution
conda activate pyiron-workflow-bulk-solution

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

Run the workflow

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

jupyter lab
# or
jupyter notebook

Then open bulk_solution_energy.ipynb and run all cells.