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• Allison Programming Software

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Allison Vacanti

Senior R&D Engineer

Allison Programming Software

Allison Vacanti joined Kitware as a Research and Development Engineer in May 2012, after she spent several years developing open source software with applications in chemistry.

Allison received her associate’s degree in chemistry in 2007 from Volunteer State Community College in Gallatin, Tennessee. In 2009, she received her bachelor’s degree from Austin Peay State University in the same field of study, with minors in mathematics and physics.

Allison went on to complete her doctorate in chemistry in early 2013. While she worked on this degree in Eva Zurek’s computational chemistry group at the State University of New York at Buffalo, Allison led the design and development of a number of open source tools, such as the XtalOpt application for predicting crystal structures and the XtalComp algorithm for identifying duplicate crystal structures. She also frequently contributed to the Avogadro and Open Babel projects.

In addition, as a student, Allison participated in the 2011 Google Summer of Code program. As part of the program, she extended the Visualization ToolKit (VTK) to provide native support for visualizing chemical data. Her work resulted in new data structures, mappers and actors, which offer an intuitive application programming interface (API) for rendering molecular and electronic structures using a variety of techniques.

Since she joined Kitware, Allison has worked on a variety of projects, ranging from low-level OpenGL graphics programming in VTK and ParaView, to the early development of the Open Chemistry suite, to data structure design and algorithmic optimizations in VTK-m and VTK.

1. P. O'Leary, S. Jhaveri, A. Chaudhary, W. Sherman, K. Martin, A. Vacanti, E. Whiting, J. Money, and S. McKenzie, 'Enhancements to VTK enabling scientific visualization in immersive environments,' in Proceedings of the IEEE Virtual Reality Conference, 2017. [URL]
2. U. Ayachit, B. Whitlock, M. Wolf, B. Loring, B. Geveci, A. Vacanti, and E. Bethel, 'The SENSEI Generic In Situ Interface,' in Proceedings of the Workshop on In Situ Infrastructures for Enabling Extreme-Scale Analysis and Visualization, 2016. [URL]
3. Z. Falls, A. Vacanti, P. Avery, A. Shamp, and E. Zurek, 'XtalOpt version r9: An open-source evolutionary algorithm for crystal structure prediction,' Computer Physics Communications, vol. 199, pp. 178-179, Feb. 2016. [URL]
4. M. Hanwell, C. Harris, and A. Vacanti, 'High-performance computing made easy with MoleQueue,' Kitware Source, no. 24, 2013.
5. A. Vacanti and E. Zurek, 'Identifying duplicate crystal structures: XtalComp, an open-source solution,' Computer Physics Communications, vol. 183, no. 3, pp. 690-697, Mar. 2012. [URL]
6. M. Hanwell, D. Curtis, A. Vacanti, T. Vandermeersch, E. Zurek, and G. Hutchison, 'Avogadro: an advanced semantic chemical editor, visualization, and analysis platform,' Journal of Cheminformatics, vol. 4, no. 1, pp. 17, 2012. [URL]
7. A. Vacanti and E. Zurek, 'XtalOpt version r7: An open-source evolutionary algorithm for crystal structure prediction,' Computer Physics Communications, vol. 182, no. 10, pp. 2305-2306, Oct. 2011. [URL]
8. A. Vacanti and E. Zurek, 'XtalOpt: An open-source evolutionary algorithm for crystal structure prediction,' Computer Physics Communications, vol. 182, no. 2, pp. 372-387, Feb. 2011. [URL]
9. N. O'Boyle, R. Guha, E. Willighagen, S. Adams, J. Alvarsson, J. Bradley, I. Filippov, R. Hanson, M. Hanwell, G. Hutchison, C. James, N. Jeliazkova, A. Lang, K. Langner, A. Vacanti, D. Lowe, J. Pansanel, D. Pavlov, O. Spjuth, C. Steinbeck, A. Tenderholt, K. Theisen, and P. Murray-Rust, 'Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on,' Journal of Cheminformatics, vol. 3, no. 1, pp. 37, 2011. [URL]

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