Calculation of thermodynamic properties and phase diagrams through computer simulations can provide valuable information for the design and assessment of new materials and their properties. However, the development and application of these techniques are often complicated as more than one simulation code is needed to bridge the associated length and time scales. Therefore, automated simulation protocols with minimal user input are essential for the computation of complex material properties.  We present pyiron (pyiron.org), an integrated development environment for materials science designed to address these challenges. pyiron facilitates the development of simulations from atomistic to continuum scales, in addition to post-processing, analyses, and data management. These features ensure that the workflows developed with pyiron are easily reproducible and shareable.

In this presentation, the application of pyiron for the calculation of the phase diagram from an atomistic scale is demonstrated. Phase diagrams provide a wealth of information, including coexistence lines, phase transformations, and phase stability. We start from pyiron workflows to calculate Helmholtz and Gibbs free energies and demonstrate its use evaluating properties such as the specific heat, melting temperature, and finally phase diagrams. Our automated workflows are flexible, extensible and computationally efficient, enabling easy calculation of these complex properties.