aiida-vibroscopy

Automated workflows for calculating, with the use of density-functional theory (DFT), infrared (IR) and Raman spectra, as well as phonons, using any DFT exchange-correlation functional.

• Source code: github.com/bastonero/aiida-vibroscopy
• Documentation: aiida-vibroscopy.readthedocs.io
• Reference: L. Bastonero and N. Marzari, Automated all-functionals infrared and Raman spectra, npj Comput. Mater. 10, 55 (2024)