https://github.com/voltlabs-research/centrosymmetry-parameter
Calculates the centrosymmetry parameter (CSP) for each atom to detect point defects, surfaces, and dislocation cores. Useful for visualizing crystal defects in FCC and BCC metals.
https://github.com/voltlabs-research/centrosymmetry-parameter
lammps materials-science molecular-dynamics simulations
Last synced: 3 days ago
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Calculates the centrosymmetry parameter (CSP) for each atom to detect point defects, surfaces, and dislocation cores. Useful for visualizing crystal defects in FCC and BCC metals.
- Host: GitHub
- URL: https://github.com/voltlabs-research/centrosymmetry-parameter
- Owner: VoltLabs-Research
- License: mit
- Created: 2026-02-05T07:45:22.000Z (4 months ago)
- Default Branch: main
- Last Pushed: 2026-06-08T05:24:56.000Z (4 days ago)
- Last Synced: 2026-06-08T06:27:25.801Z (4 days ago)
- Topics: lammps, materials-science, molecular-dynamics, simulations
- Language: C++
- Homepage: https://docs.voltcloud.dev/docs/plugins/centrosymmetry-parameter
- Size: 50.8 KB
- Stars: 0
- Watchers: 0
- Forks: 1
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# CentroSymmetryParameter
`CentroSymmetryParameter` computes centrosymmetry values for each atom.
## One-Command Install
```bash
curl -sSL https://raw.githubusercontent.com/VoltLabs-Research/CoreToolkit/main/scripts/install-plugin.sh | bash -s -- CentroSymmetryParameter
```
## Build from source
Requires [Conan 2.x](https://docs.conan.io/2/installation.html), 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:
```bash
conan create --build=missing -o "hwloc/*:shared=True"
```
### Build
From the root of this repository:
```bash
conan install . -of build --build=missing -o "hwloc/*:shared=True"
cmake --preset conan-release
cmake --build build/build/Release -j
```
### Run
```bash
./build/build/Release/centrosymmetry --help
```
### Package as Conan recipe
To make this plugin available as a Conan package for other projects:
```bash
conan create . --build=missing -o "hwloc/*:shared=True"
```
## CLI
Usage:
```bash
centrosymmetry [output_base] [options]
```
### Arguments
| Argument | Required | Description | Default |
| --- | --- | --- | --- |
| `` | Yes | Input LAMMPS dump file. | |
| `[output_base]` | No | Base path for output files. | derived from input |
| `--num_neighbors ` | No | Even number of neighbors, up to `32`. | `12` |
| `--mode ` | No | CSP evaluation mode. | `conventional` |
| `--threads ` | No | Maximum worker threads. | auto |
| `--help` | No | Print CLI help. | |