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Related Experiment Video

Updated: Jan 20, 2026

A Technical Guide for Performing Spectroscopic Measurements on Metal-Organic Frameworks
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Corvus: a framework for interfacing scientific software for spectroscopic and materials science applications.

S M Story1, F D Vila1, J J Kas1

  • 1Department of Physics, University of Washington, Seattle, WA 98195, USA.

Journal of Synchrotron Radiation
|September 7, 2019
PubMed
Summary

Corvus is a Python package that simplifies complex physical simulations and spectroscopy calculations by automating workflows. It makes advanced scientific software accessible to a wider range of researchers.

Keywords:
Corvusmaterials scienceproperty-drivenspectroscopyworkflow manager

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Area of Science:

  • Computational Physics
  • Materials Science
  • Spectroscopy

Background:

  • Managing complex computational workflows in physical simulations often requires specialized expertise.
  • Integrating multiple scientific software packages for tasks like spectroscopy is challenging.
  • The synchrotron community requires efficient tools for analyzing complex spectroscopic data.

Purpose of the Study:

  • To introduce Corvus, a Python-based package for managing computational workflows.
  • To demonstrate Corvus's ability to link diverse scientific software packages.
  • To simplify complex spectroscopy calculations and broaden user accessibility.

Main Methods:

  • Corvus is presented as a Python package runnable via executable scripts or interactive use.
  • It supports automatically generated or custom workflows using Corvus-specific tools.
  • Prototypical examples showcase the linking of density functional, vibrational, and X-ray spectroscopy software.

Main Results:

  • Corvus successfully links multiple scientific software packages for physical simulations.
  • Complex spectroscopy calculations are significantly simplified, moving beyond expert-only capabilities.
  • The flexibility of the Corvus infrastructure is demonstrated for general research problems.

Conclusions:

  • Corvus streamlines the management of physical simulation workflows.
  • It enhances accessibility to advanced spectroscopy techniques for researchers.
  • The package offers a flexible infrastructure applicable to various scientific domains.