École Nationale Supérieure de
Techniques Avancées

Résumé

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.