Challenges and Modifications for Creating a MoSGrid Science Gateway for US and European Infrastructures

Abstract

The established German MoSGrid science gateway serves the computational chemistry community in the areas of quantum chemistry, molecular dynamics and docking with intuitive user interfaces for jobs, workflows and data as well as metadata management. It is designed independent of the underlying infrastructure and developed on top of gUSE/WS-PGRADE, which is capable of connecting to diverse grid, cloud and batch infrastructures. However, quite a few of its user-friendly features and pre-configured workflows are dependent on the service-oriented grid middleware UNICORE and on installed computational chemistry tools on the target resources. Furthermore, the security mechanisms rely on SAML assertions to provide single sign-on to the different available resources. This paper gives an overview on the challenges and modifications, which have been necessary to provide an international MoSGrid science gateway exploiting XSEDE and PRACE infrastructures. This work was part of the XSEDE-PRACE interoperability project, which selected three use cases out of US- and European-wide applications.