Pulgon-tools: A toolkit for analysing and harnessing symmetries in quasi-1D systems

Abstract

Pulgon-tools is an open-source software package providing building blocks for the analysis and modeling of quasi-one-dimensional (quasi-1D) periodic systems based on line-group theory. While mature libraries exist for space-group detection in three-dimensional crystals, an automated and structure-based identification of line groups has so far been lacking. We present software that integrates four complementary components within a consistent line-group framework: (i) structure generation, (ii) symmetry detection, (iii) irreducible representations (irreps) and character tables and (iv) harmonic interatomic force constants (IFCs) correction. This paper introduces the general code structure and several examples that illustrate some relevant applications of the program.