Reciprocal Space X-Ray Diffraction

Simulation of diffraction in alumina. Visualization occurs in reciprocal space. This project integrated automatic generation of imagery using VisIt into the GridChem Computational Chemistry Grid. CCG users upload a VisIt sessionfile along with their simulation input and get back images with their usual output.

The project was featured in the NCSA Access story: A Direct Bridge.

The collaboration won two awards at XSEDE14: Best Software and Software Environments Paper and Best Overall Paper, for the submission:

Performance Improvement and Workflow Development of Virtual Diffraction Calculations, Shawn Coleman, Sudhakar Pamidighantam, Mark Van Moer, Yang Wang, Lars Koesterke and Douglas Spearot


Douglas Spearot, University of Arkansas; Shawn Coleman, University of Arkansas


Mark Van Moer, Blue Waters Visualization


BASH, GridChem ecosystem, Python, VisIt, vtkpython

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