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A Job Submission Portal for Computational Chemistry

Jessie Li

Although some scientists, such as many physicists, may prefer a commandline approach to submitting computational jobs, a majority of scientists want to be shielded from the commandline. A popular approach is to build portals; user community web sites that allow job submissions from the convenience of a web browser. The development of such portals typically takes many months as the developer has to learn how to integrate the various components: a portal system such as GridSphere, a job submission architecture such as Globus, a security system such as the Java CoG Kit, a system for staging input and output files, and so on.

In this project, you will design and implement a job submission portal for computational chemistry ( They already have clusters in place and also have access to the Edinburgh Compute Data Facility ( They use grid certificates and rely on Globus for job submissions.

You will _not_ use the conventional approach of programming a portal from scratch, but instead use a new system developed at the National e-Science Centre. This system, called RAPID, has all the components mentioned above already in place. It is up to you to use it to design, build and deliver the portal in collaboration with both the development team of RAPID and the user representative from computational chemistry (located at KB), who maintains their cluster.

The philosophy of RAPID is to build portals with the minimum amount of Java programming and with the aim to deliver a custom portal that hides the gory details of job submissions ( You will wrap a number of the commandline programs using the RAPID system. Your work will be a primary use case in showing the potential of RAPID.

Project status: 
Degree level: 
Experience with job submissions on the Grid. Knowledge of how to handle grid certificates. Not afraid of XML.
Supervisors @ NeSC: 
Other supervisors: 
Andrew Turner,
Subject areas: 
Software Engineering
Student project type: