Polyhedral Template Matcher

PTM Displacement

Identifies atoms in a structure file that do not match a specified crystal structure (e.g., FCC) using Polyhedral Template Matching (PTM). It outputs the 0-based indices of these defect atoms (e.g., interstitials), which is useful for filtering or setting up atom lists for the displacements used for EON calculations.

Usage

$ python -m rgpycrumbs.cli eon ptmdisp --help
/home/runner/work/rgpycrumbs/rgpycrumbs/.pixi/envs/docs/bin/python: Error while finding module specification for 'rgpycrumbs.cli' (ModuleNotFoundError: No module named 'rgpycrumbs')

API Reference

For developer details and source code see rgpycrumbs.eon.ptmdisp.