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The real‐space Green's function code FEFF has been extensively developed and used for calculations of X‐ray and related spectra, including X‐ray absorption (XAS), X‐ray emission (XES), inelastic X‐ray scattering, and electron energy‐loss spectra. The code is particularly useful for the analysis and interpretation of the XAS fine‐structure (EXAFS) and the near‐edge structure (XANES) in materials throughout the periodic table. Nevertheless, many applications, such as non‐equilibrium systems, and the analysis of ultra‐fast pump–probe experiments, require extensions of the code including finite‐temperature and auxiliary calculations of structure and vibrational properties. To enable these extensions, we have developed in tandem a new version FEFF10 and new FEFF‐based workflows for the Corvus workflow manager, which allow users to easily augment the capabilities of FEFF10 via auxiliary codes. This coupling facilitates simplified input and automated calculations of spectra based on advanced theoretical techniques. The approach is illustrated with examples of high‐temperature behavior, vibrational properties, many‐body excitations in XAS, super‐heavy materials, and fits of calculated spectra to experiment. [ABSTRACT FROM AUTHOR]

Corvus, a Python‐based package designed for managing workflows of physical simulations that utilize multiple scientific software packages, is presented. Corvus can be run as an executable script with an input file and automatically generated or custom workflows, or interactively, in order to build custom workflows with a set of Corvus‐specific tools. Several prototypical examples are presented that link density functional, vibrational and X‐ray spectroscopy software packages and are of interest to the synchrotron community. These examples highlight the simplification of complex spectroscopy calculations that were previously limited to expert users, and demonstrate the flexibility of the Corvus infrastructure to tackle more general problems in other research areas. [ABSTRACT FROM AUTHOR]