According to the BMBF call, the goal is the establishment of digital workflows in the sense of a decentralized data or simulation concept by active agents within the software environment of the innovation platform. The sustainability of the software solutions and the uniform access to data and tools are decisive. The platform will therefore provide two workflow environments called "pyiron" and "SimStack" right from the start. Beneficiaries are expected to design their solutions in such a way that they can be made executable within one of these workflow environments.
A Python-based framework called pyiron will be developed to coordinate method development in computer-aided materials science and to integrate existing methods into a common platform. It provides all necessary tools to interactively execute complex simulation protocols combining different computer codes and performing millions of separate calculations on powerful computer clusters. At the same time, pyiron allows to interactively develop, implement and test these simulation protocols similar to an integrated development environment (IDE). By integrating structured and unstructured data, metadata and workflows within the same platform, they are automatically stored in an efficient hierarchical database. Thus, the complete material science expertise of both developers and users is preserved and made accessible in a standardized ontology.
The basic idea behind this framework is to provide a single tool with a uniform interface for various simulation codes as well as analysis and visualization tools. The availability of this IDE allows the user to focus on science rather than on technical details such as input/output formats of codes and tools.
A central difficulty in integrating material simulations into the product design cycle is the need to integrate simulation workflows that are tailored to each application and usually consist of several modules. In addition, the execution of available patchwork solutions requires specialized know-how both in the methodology and in the operation of mainframes.
The workflow environment SimStack enables the efficient design and adaptation of complex workflows ("rapid prototyping") with software modules of different providers via drag-and-drop, whereby only settings relevant for the respective use case are exposed. Together with the automated execution of workflows on mainframes, this minimizes the complexity for the end user and the required expertise. This enables the transfer of complex, scientific multi-scale methods to industry.