VHERLA: A virtual molecular science data center allocated on the GARR cloud
Abstract
VHERLA, the images of HERLA (an infrastructure assembled in Perugia for the activities of the CMS2 consortium aimed to carry out research on Molecular Sciences and training students on relevant distributed and parallel computing) generated in June 2017 for an Open Science Cloud School and running on the OpenStack platform is presented. VHERLA, has proven to work properly in a Cloud environment as a foundation infrastructure of the local Molecular
Science Community, in order to develop applications for Open Molecular Science Cloud services. In this paper the upgrading of the activities of the MOSEX (MOlecular Simulator Enabled Cloud Services) project, previously proposed as a European Open Science Cloud Pilot to the end of generating and collecting as a service validated Molecular Science data on VHERLA, is discussed. In the project, some already implemented applications (like GEMS, a
distributed workflow of programs simulating molecular scattering processes) are illustrated and its possible extensions to other Molecular Science packages proposed during the last meeting of the Computational and Theoretical Chemistry Division of EUChemS (August 2018) as possible additional components of MOSEX, are considered to strengthen the collaborative support to the high level calculation of molecular properties and to the validation of data (both experimental and theoretical) to be made available in an Open Science scheme on the cloud.
