phonoRam: A workflow tool for predicting Raman activity with DFT

The Raman activity tensor is a fundamental property describing the coupling of light with matter. As polarized Raman spectroscopy becomes more routine, detailed knowledge of the tensor components is necessary to interpret spectra, in addition to the powder-averaged value measured in unpolarized experiments. We present phonoRam, a python-based workflow tool based on the phonopy phonon analysis package, that simplifies and manages the calculation of the Raman activity tensor using DFT. We present an overview of the package, convergence of the macroscopic dielectric tensor values, and a set of test cases. We present an investigation of U₃O₈, a material with 68 Raman active modes and polarization dependence, using polarized Raman and phonoRam to analyze the crystallite structure.