"Corvus: a framework for interfacing scientific software for spectroscopic and materials science applications"

S. M. Story: F. D. Vila, J. J. Kas, K. B. Raniga, C. D. Pemmaraju and J. J. Rehr; Journal of Synchrotron Radiation, 07/24/19.

Additional Authors: F. D. Vila, J. J. Kas, K. B. Raniga, C. D. Pemmaraju and J. J. Rehr

Abstract:

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.