MICRESS®Benchmark of Early-Stage Growth from the Liquid State – pyiron Workflow

This repository contains two Jupyter notebooks that demonstrate how to run MICRESS simulations for a benchmark scenario involving early-stage grain growth from the liquid state:

• pyiron.ipynb – Shows how to perform MICRESS simulations using the pyiron workflow management system in a traditional, job-centric manner, including job setup, execution, and basic analysis.

• pyiron_workflow.ipynb – Demonstrates how to run MICRESS simulations using the new pyiron_workflow interface, featuring a graph-based, function-oriented approach for building modular and reusable workflow pipelines.

Together, these notebooks illustrate two complementary mechanisms for managing MICRESS simulations within the pyiron ecosystem.

Prerequisites

Before starting, ensure that MICRESS is installed on your system. MICRESS is commercial software and must be obtained separately from the MICRESS website.

Installation

1. Install pyiron by following the instructions provided in the pyiron documentation. This process will guide you through setting up a conda environment that includes pyiron and its dependencies.

2. After installing pyiron, add the MicPy package by running the following command: pip install micress-micpy

Usage

1. Clone this repository and navigate to the cloned directory.

2. Inside the templates folder, locate the MICRESS input file template (.j2) that corresponds to your version of MICRESS.

3. Copy the selected file into the directory where the notebooks are located, and rename it to input.dri.j2.

4. Open the desired notebook in your Jupyter environment.

5. Follow the instructions within the notebook to set up and run the MICRESS simulations.