Skip to content

Repository files navigation

Dislocation Analysis

Dislocation analysis (DXA) driven by the structure-identification algorithm selected by the user.

Install

vpm install @voltlabs/opendxa

CLI

opendxa <input_dump> [output_base] [options]
Argument Required Default Description
<input_dump> yes Input LAMMPS dump (annotated by an upstream structure-identification step).
[output_base] no derived from input Base path for output files.
--clusters_table <path> yes Cluster graph table from an upstream PTM/ACNA/PSM step.
--clusters_transitions <path> yes Cluster transitions table from the same upstream step.
--neighbor_lattice <path> yes Per-atom neighbor topology parquet from the same upstream step.
--reference_topology <name> no fcc Matrix-phase lattice: fcc, bcc, hcp, sc, cubic_diamond, hex_diamond.
--max_trial_circuit_size <int> no 14 Maximum Burgers circuit size.
--circuit_stretchability <int> no 9 Circuit stretchability factor.
--line_smoothing_level <float> no 1.0 Smoothing applied to dislocation lines.
--line_point_interval <float> no 2.5 Point spacing along exported lines.
--export_interface_mesh no off Write the interface mesh. Currently byte-identical to the defect mesh.
--export_structure_identification no off Write per-atom structure identification.
--export_coherent_crystalline_regions no off Write coherent crystalline regions.

The three --export_* flags above are off by default and surfaced as checkboxes in the analysis configuration. Their outputs are the expensive ones (per-atom tables and a second mesh), so nothing writes them unless asked. The remaining exports — dislocations, defect mesh and the summary the charts and network statistics read — are always on.

Exports

Output file Exposure Exporter → artifact
{output_base}_dislocations.parquet Dislocations LineExporter → glb
{output_base}_defect_mesh.parquet Defect Mesh MeshExporter → glb
{output_base}_interface_mesh.parquet Interface Mesh MeshExporter → glb — opt-in
{output_base}_atoms.parquet Structure Identification AtomisticExporter → glb — opt-in
{output_base}_coherent_crystalline_regions.parquet Crystalline Coherent Regions AtomisticExporter → glb — opt-in
{output_base}_dislocation_summary.parquet Burgers Segment Counts ChartExporter → chart-png
{output_base}_dislocation_summary.parquet Burgers Length Distribution ChartExporter → chart-png
{output_base}_dislocation_summary.parquet Network Statistics — (listing-only)

Full input contract and examples: https://docs.voltcloud.dev/docs/plugins/open-dxa

About

Modular DXA-implementation. Supports multiple lattice types and structure identification methods including PTM, CNA, and Diamond structure analysis. Identifies dislocation lines, computes Burgers vectors, constructs dislocation networks, and exports results for visualization.

Topics

Resources

Stars

2 stars

Watchers

0 watching

Forks

Releases

Packages

Contributors

Languages