WEB SimPhoNy OSP-CORE: An Integrated Open Simulation Platform Based on OntologyTuesday (22.09.2020) 15:40 - 15:55 M: Modelling and Simulation 2 Part of:
Abstract: Advanced materials modelling of industrially relevant systems requires often innovative solutions that couple on the fly various simulation tools implementing different models. Such models may be describing various aspects of the system on multiple levels of granularity, electronic, atomistic, mesoscopic, and continuum. Creating and maintaining such multi-model and multi-scale simulation systems requires substantial efforts and is time consuming. Furthermore, there is an emerging need to document and curate entire simulation workflows to leverage more benefit. We present a recent developments of the SimPhoNy Open Simulation Platform (OSP) that enables rapid development of complex coupling and linking workflows involving various existing well established simulation tools ranging from electronic models based on Quantum-ESPRESSO engine, atomistic and mesoscopic models based on Lammps and GROMACS engines, to continuum models based on OpenFOAM engine. Other engines, including proprietary simulation tools and database systems can also be integrated by developing a thin interface wrapper layer based on ontology. The SimPhoNy OSP-core presented achieves a high level of interoperability by utilizing software interface wrappers that render the data structures used in each integrated simulation engine an ontology based one and provides a universal API. The European Materials Modelling Ontology (EMMO) is used as basis. Users can then write simulation tools that directly use the EMMO language to define data and information exchange. Moreover, the SimPhoNy OSP-core enables support for persistent storage of data, i.e., curation of simulation results in databases.