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This chapter demonstrates high-throughput screenings and interactive coupling using pyiron in materials design, highlighting its benefits for simulation workflows.
To support and accelerate the development of simulation workflows in computational materials science, the pyiron Integrated Development Environment (IDE) a has been introduced with a focus on FAIR (findable, accessible, interoperable and reusable) workflows. The pyiron IDE covers the whole simulation life cycle in a single software platform and provides both developers of simulation workflows and their users with an intuitive and easy to use Jupyter notebook based interface that shields them from the underlying data and job management. Using a generic input and output format rather than code specific ones allows incompatible simulation codes to directly communicate, e.g., to exchange key quantities such as energies and forces of an atomistic configuration at every timestep of a molecular dynamics trajectory. Further, these simulation workflows can be applied for high-thoughput screenings over the whole periodic table. This is enabled by the pyiron job management system, which allows an easy up-scaling from interactive Jupyter notebooks to HPC handling thousands of parallel simulations. In the present chapter, following a short introduction of the fundamental concepts behind the pyiron IDE, the focus will be on the user experience with this platform as the pyiron development is primarily driven by these applications to accelerate Materials Design. Therefore, concepts that turned out to have a particular impact on the usability and gained traction with the pyiron users will be emphasised. This includes the generic interface for atomistic simulation codes, the interactive coupling of simulation codes during their execution, the up-scaling of simulation workflows for high-throughput screenings, and the extendability of pyiron which enables the integration of new simulation codes with minimal overhead. These success stories will be used as part of our experience to promote pyiron solutions to the wider materials science community. Practical examples will be provided to underline the advantages and challenges of using a workflow tool for Materials Science simulation. The chapter will end with an outlook on future innovative developments in order to further improve the attractiveness of pyiron for a broad range of users and simulation topics.
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Hickel et al. (2026) studied this question.