Correlation: An Analysis Tool for Liquids and for Amorphous Solids

Correlation is an analysis tool for correlation functions and correlation related properties of materials. In particular, for atomistic structure files of heavily used material simulation software like: DMoL3 (.CAR), CASTEP(.CELL), ONETEP(.DAT), LAMMPS(.XYZ),etc...

Table of Contents

• Features
• Installation
  • Prerequisites
  • Build Instructions
• Usage
• License
• Authors
• Acknowledgments

Features

Correlation calculates essential correlation functions for material analysis:

• Radial Distribution Function (J(r))
• Pair Distribution Function (g(r))
• Reduced Pair Distribution Function (G(r))
• Coordination Number (CN)
• Plane-Angle Distribution (PAD)
• Structure Factor (S(Q))

Supports structure files from: - DMoL3 (.CAR) - CASTEP (.CELL) - ONETEP (.DAT) - LAMMPS (.XYZ)

Installation

Prerequisites

Windows (MSYS2 recommended)

Installing MSYS2: https://www.msys2.org/

Install prerequisites:

bash pacman -Syu pacman -S --needed base-devel mingw-w64-x86_64-toolchain pacman -S cmake tbb git

Linux (Debian/Ubuntu):

bash sudo apt update sudo apt install build-essential cmake tbb git

Linux (Arch/Manjaro):

bash sudo pacman -Syu sudo pacman base-devel cmake tbb git

MacOS:

bash xcode-select --install brew install cmake tbb git

Build

Clone the repository:

bash git clone https://github.com/yourusername/correlation.git cd correlation

Build the project:

bash rm -rf build && mkdir build && cd build cmake .. cmake --build .

Run tests:

bash ctest -V

(OPTIONAL) Install system-wide:

bash sudo cmake --install .

Usage

Built with

• emacs - An extensible, customizable, free/libre text editor — and more.
• MSYS2 - Software Distribution and Building Platform for Windows

Authors

• Isaías Rodríguez - Corresponding Author - Isurwars isurwars@gmail.com
• Salvador Villareal Lopez Rebuelta salvadorvillarreallr@gmail.com
• Renela M. Valladares renelavalladares@gmail.com
• Alexander Valladares valladar@ciencias.unam.mx
• David Hinojosa-Romero
• Ulises Santiago
• Ariel A. Valladares valladar@unam.mx

License

This project is licensed under the MIT License - see the LICENSE file for details

Acknowledgments

I.R. acknowledge PAPIIT, DGAPA-UNAM for his postdoctoral fellowship. D.H.R. acknowledge Consejo Nacional de Ciencia y Tecnología (CONACyT) for supporting his graduate studies. A.A.V., R.M.V., and A.V. thank DGAPA-UNAM for continued financial support to carry out research projects under Grant No. IN104617 and IN116520. M. T. Vázquez and O. Jiménez provided the information requested. A. López and A. Pompa helped with the maintenance and support of the supercomputer in IIM-UNAM. Simulations were partially carried out in the Supercomputing Center of DGTIC-UNAM. I.R. would like to express his gratitude to F. B. Quiroga, M. A. Carrillo, R. S. Vilchis, S. Villareal and A. de Leon, for their time invested in testing the code, as well as the structures provided for benchmarks and tests.