CoordinationAnalysis

CoordinationAnalysis computes coordination statistics and radial distribution data.

One-Command Install

curl -sSL https://raw.githubusercontent.com/VoltLabs-Research/CoreToolkit/main/scripts/install-plugin.sh | bash -s -- CoordinationAnalysis

Build from source

Requires Conan 2.x, CMake 3.20+, and a C++23 compiler (GCC 14+ or Clang 17+).

Prerequisites

The following Conan packages must be available in your local cache:

• coretoolkit/1.0.0 (from the CoreToolkit repository)

For each dependency, clone its repository and create the package:

conan create <path-to-dependency-repo> --build=missing -o "hwloc/*:shared=True"

Build

From the root of this repository:

conan install . -of build --build=missing -o "hwloc/*:shared=True"
cmake --preset conan-release
cmake --build build/build/Release -j

Run

./build/build/Release/coordination-analysis --help

Package as Conan recipe

To make this plugin available as a Conan package for other projects:

conan create . --build=missing -o "hwloc/*:shared=True"

CLI

Usage:

coordination-analysis <lammps_file> [output_base] [options]

Arguments

Argument	Required	Description	Default
<lammps_file>	Yes	Input LAMMPS dump file.
[output_base]	No	Base path for output files.	derived from input
--cutoff <float>	No	Cutoff radius for neighbor search.	3.2
--rdf_bins <int>	No	Number of bins for RDF calculation.	500
--threads <int>	No	Maximum worker threads.	auto
--help	No	Print CLI help.