Equations of state (pyiron_workflow)

This repository demonstrates computing equations of state 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-equations-of-state
conda activate pyiron-workflow-equations-of-state

# Or using conda
conda env create -f environment.yml -n pyiron-workflow-equations-of-state
conda activate pyiron-workflow-equations-of-state

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

Run the workflow

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

jupyter lab
# or
jupyter notebook

Then open equations_of_state.ipynb and run all cells.