Correlation - Smoothing Added

[1.0.4] 2021-12-21 - Added support for self-interactions, important for small crystals. - Switch to std::filesystem to generate paths. - Added Smoothing option: Kernel Smoothing with Gaussian Kernel. - Added BumpKernel as a second option, more kernels will be added. - Added Total correlation functions (previously only partials were reported). - Added initial support for Voronoi and Voronoi index. (Road to 1.1)

Scientific Software - Peer-reviewed - C++
Published by Isurwars about 4 years ago

Correlation - v 1.0.3 Google C++ Style Guidelines

While modifying the code in preparation to add Multi-Threading, we clean all the code and modify it to comply with Google C++ Style Guidelines.

You can actually check the code with cpplint.

Scientific Software - Peer-reviewed - C++
Published by Isurwars over 4 years ago

Correlation - v1.0.2

Minor update to paper.md and README.md to fix minor errors and comply with JOSS.

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...

This program calculates the main correlation functions of a material: - 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)).

Scientific Software - Peer-reviewed - C++
Published by Isurwars over 4 years ago

Correlation - V1.0.1 JOSS

Fixed references in the paper.bib and paper.md for the Journal of Open Source Software.

Scientific Software - Peer-reviewed - C++
Published by Isurwars over 4 years ago

Correlation - V1.0.0 JOSS

This is the first major release of Correlation, after the JOSS paper review process.

All planned functionality has been implemented: - Pair correlation function (g(r)). - Reduced pair correlation function (G(r)). - Radial distribution function (J(r)). - Plane-Angle distribution (f($\theta$)).

As well as some extra features that were planned for future releases like: - Structure Factor (S(Q)). - Different normalizations for correlation functions.

The software is ready to use on a day-to-day basis, and we will continue to support and developed the software in the foreseeable future. Some of the planned options in the next releases are: - Velocity correlation function. - Multithreading. - Cluster Identification.

Scientific Software - Peer-reviewed - C++
Published by Isurwars over 4 years ago

Correlation - Correlation v0.9.1-RC1

Final release candidate send to JOSS and arXiv.

We strongly recommend to download the source code and compile the code with the provided Makefile.

Windows 10 pre-compiled binary also included.

Scientific Software - Peer-reviewed - C++
Published by Isurwars about 5 years ago

Correlation - Release Candidate

First release candidate of Correlation

All planned features has been added, support for most input files has been included.

Scientific Software - Peer-reviewed - C++
Published by Isurwars about 5 years ago