2006 XSD Scientific Software Workshop report.

Abstract

In May of 2006, a committee was formed to assess the fundamental needs and opportunities in scientific software for x-ray data reduction, analysis, modeling, and simulation. This committee held a series of discussions throughout the summer, conducted a poll of the members of the x-ray community, and held a workshop. This report details the findings and recommendations of the committee. Each experiment performed at the APS requires three crucial ingredients: the powerful x-ray source, an optimized instrument to perform measurements, and computer software to acquire, visualize, and analyze the experimental observations. While the APS has invested significant resources in the accelerator, investment in other areas such as scientific software for data analysis and visualization has lagged behind. This has led to the adoption of a wide variety of software with variable levels of usability. In order to maximize the scientific output of the APS, it is essential to support the broad development of real-time analysis and data visualization software. As scientists attack problems of increasing sophistication and deal with larger and more complex data sets, software is playing an ever more important role. Furthermore, our need for excellent and flexible scientific software can only be expected to increase, as the upgrade of the APS facility and the implementation of advanced detectors create a host of new measurement capabilities. New software analysis tools must be developed to take full advantage of these capabilities. It is critical that the APS take the lead in software development and the implementation of theory to software to ensure the continued success of this facility. The topics described in this report are relevant to the APS today and critical for the APS upgrade plan. Implementing these recommendations will have a positive impact on the scientific productivity of the APS today and will be even more critical in the future.