Implementation strategies in phonopy and phono3py

TL;DR

This paper reviews the implementation strategies of the widely used open source phonon calculation codes phonopy and phono3py, highlighting methods that could benefit the broader condensed matter physics community.

Contribution

It provides a comprehensive overview of the computational methods and implementation strategies used in phonopy and phono3py, including techniques applicable beyond phonon calculations.

Findings

Detailed description of implementation strategies in phonopy and phono3py

Identification of techniques useful in other condensed matter physics areas

Guidance for community use and development of these codes

Abstract

Scientific simulation codes are public property sustained by the community. Modern technology allows anyone to join scientific software projects, from anywhere, remotely via the internet. The phonopy and phono3py codes are widely used open source phonon calculation codes. This review describes a collection of computational methods and techniques as implemented in these codes and shows their implementation strategies as a whole, aiming to be useful for the community. Some of the techniques presented here are not limited to phonon calculations and may therefore be useful in other area of condensed matter physics.