Pyiron workflow environment

Here the PMD workflow group collects information about the pyiron workflow environment.

Pyiron - a Python-based integrated development environment for computer-aided materials science

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.

Further information about Pyiron can be found here:

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