GrainSegmentation

GrainSegmentation segments grains from the current frame using PTM-backed local structure information.

One-Command Install

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

CLI

Usage:

grain-segmentation <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
--rmsd <float>	No	RMSD threshold for PTM.	0.1
--minGrainAtomCount <int>	No	Minimum atoms per grain.	100
--adoptOrphanAtoms <true|false>	No	Adopt orphan atoms into neighboring grains.	true
--handleCoherentInterfaces <true|false>	No	Handle coherent interfaces specially.	true
--outputBonds	No	Export neighbor bonds.	false
--threads <int>	No	Maximum worker threads.	auto
--help	No	Print CLI help.