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Welcome to Phonopy-Spectroscopy

Welcome to the documentation site for Phonopy-Spectroscopy.

Phonopy-Spectroscopy adds the capability to simulate vibrational spectra to the Phonopy code.

The software consists of a Python package, phonopy_spectroscopy, and command-line scripts for performing typical calculations. It is hosted on the Phonopy-Spectroscopy Github Repository and is available to use and adapt under the open-source MIT License.

Recent upgrades (September 2025)

  • The "backend" Python API has been completely rewritten with a new object model.
  • The infrared (IR) capability has been rewritten around computing the IR dielectric function, with options to account for different measurement geometries including powder averaging.
  • The Raman capability has been expanded to include complete functionality for simulating single-crystal and powder Raman experiments, including with energy-dependent Raman tensors.
  • Unit tests have been implemented with reasonable code coverage.
  • The command-line programs and associated API have been temporarily removed pending a rewrite.

Documentation content

  • Getting Started - Installing Phonopy Spectroscopy and basic usage
  • Tutorials - Tutorials demonstrating Phonopy Spectroscopy functionality
  • Reference - Class and function level documentation
  • Background - Background theory and formulations
  • Development - Contributing to Phonopy Spectroscopy or reporting problems
  • Credit - People and projects associated with Phonopy Spectroscopy