Poster by: Florian Goessmann, Andrew Rohl and Sean D. Fleming, iVEC The hub of advanced computing in Western Australia. 

With the increasing accessibility of high performance computing resources to small research groups or individuals, these scientists are often faced with the unfamiliar challenge of curating larger and larger data sets. The work presents a possible system that helps computational chemists to over come these difficulties without having to significantly adapt their workflows.

The proposed setup is based on technologies widely used in grid and advanced computing. It uses gridftp for data staging, GSI for authentication and SRB for data storage purposes. The interoperability of gridftp and SRB has been extended to allow for automatic meta data creation for each file that has successfully been transferred into SRB using gridftp. The meta data creation used in this work is based on GDIS and is capable of creating meta data for a number of data formats commonly used in computational chemistry.