In this study, we apply a methodology for rapid development of portlets for scientific computing to the domain of computational chemistry. We report results in terms of the portals delivered, the changes made to our methodology and the experience gained in terms of interaction with domain-specialists. Our major contributions are: several web portals for teaching and research in computational chemistry; a successful transition to having our development tool used by the domain specialist as opposed by us, the developers; and an updated version of our methodology and technology for rapid development of portlets for computational science, which is free for anyone to pick up and use.

Anyone who is purchasing a flight using a web browser expects to be guided through this task: from choosing the possible routes, to finding suitable dates and times, and to paying with a credit card. Today, most researchers from any discipline will successfully use these web-based e-commerce systems to book flights to attend their conferences. When these researchers are then confronted with solving compute-intensive problems, they need not expect such elaborate web-based systems to enable their domain-specific tasks. Instead, they will have to deal with archaic command-line tools and in the best case they may have access to generic portals that mimic the technical complexity of the underlying infrastructure. These interfaces are expensive to use as they require much investment from the researchers in terms of training. Moreover, the laborious and intricate processes involved often lead to errors.

Motivation: Scientific web portals are seen as the way forward to improve upon the slow uptake in use of utility computing infrastructure and high-performance computing facilities. Currently, two types of portals exist: general-purpose portals and domain-specific portals. The first type closely resembles the underlying technical infrastructure of compute-job submission systems, thereby providing little appeal to a wide range of domain specialists. The second type is tailored to the application specifications and their end-users' requirements. Unfortunately, the technical complexity in domain-specific portals makes these expensive and time-consuming to develop and maintain. Clearly, an alternative to these two approaches is required. Results: We introduce an approach, Rapid, that facilitates rapid development of portlets. Its main aim is to reduce the time from development to the deployment from several months to a few weeks. Moreover, it facilitates an easy way to share and maintain these portlets by domain specialist themselves. Both these advantages considerably reduce the cost of developing portal solutions for computational science applications. We highlight several scientific domains where our approach is used or was used successfully. Availability: Rapid is developed under an Open Source model and is available freely through a Gnu General Public license. Main releases, documentation, tutorials and examples are available at http://research.nesc.ac.uk/rapid/. The development of Rapid uses an open read-only CVS repository, which is complemented by a developer community site at http://forge.nesc.ac.uk/projects/jos/.