AtomicStrain computes atomic strain metrics from a current frame and an optional reference frame.
curl -sSL https://raw.githubusercontent.com/VoltLabs-Research/CoreToolkit/main/scripts/install-plugin.sh | bash -s -- AtomicStrainUsage:
atomic-strain <lammps_file> [output_base] [options]| 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. | 3.0 |
--reference <file> |
No | Reference LAMMPS dump file. If omitted, the current frame is used. | current frame |
--eliminateCellDeformation |
No | Eliminate cell deformation before computing strain. | false |
--assumeUnwrapped |
No | Assume coordinates are already unwrapped. | false |
--calcDeformationGradient |
No | Compute deformation gradient F. |
true |
--calcStrainTensors |
No | Compute strain tensors. | true |
--calcD2min |
No | Compute D²min. |
true |
--threads <int> |
No | Maximum worker threads. | auto |
--help |
No | Print CLI help. |