Ducher, Mme Clara (2019) Development and testing of a user interface for deployment and analysis of X-ray spectroscopic simulation tools using methods of web development, data analysis, and high performance computing PRE - Research Project, ENSTA.



WebXS is a webtool developed at the Molecular Foundry to enable users from researchers to non-scientists to run X-ray absorption spectroscopy simulations. The application relies on a program, MBXAS, to perform those calculations but it recently changed to integrate more physical effects that impact resulting spectra. The purpose of my internship was to adapt WebXS to make a version compatible with MBXAS but also to take advantage of this update period to improve the tool userfriendliness. Using NERSC cluster resources and methods of web development the tool has been updated and many calculations have been running successfully since then. The visualization of resulting spectra was finally reestablished but future development stages would mainly focus on adding spectra interpretation steps in the tool.

Item Type:Thesis (PRE - Research Project)
Uncontrolled Keywords:Web development, X-ray Absorption Spectroscopy, Many-body effects, User-friendliness
Subjects:Information and Communication Sciences and Technologies
Physics, Optics
ID Code:7354
Deposited By:Clara Ducher
Deposited On:02 juill. 2021 16:07
Dernière modification:02 juill. 2021 16:07

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