This repository contains the original software for fitting and calculating the crystal order parameters of Santiso and Trout (J. Chem. Phys. 134, 064109, 2011), and its extension to fit to the local structure of liquids, incluiding the python-embeded normalization script and 2 examples of its applications, by Cárdenas-Vásquez, Savino and Santiso (JCP, submitted, 2026).

This project was supported by the National Science Foundation (CBET #1855465) and the Beca Presidente de la República (now Beca Generación del Bicentenario) by PRONABEC and the Peruvian Government.

MIT License

Copyright (c) 2026 Santiso-Group

Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.