rgpycrumbs rgpycrumbs rgpycrumbs
    • chemparseplot Parsing and plotting for computational chemistry
    • eOn Long-timescale molecular dynamics engine, primary consumer
    • pychum Input file generation for ORCA and NWChem
  • PyPI
/

Tutorials

  • Quickstart
  • NEB Reaction Path Visualization
  • Saddle Search Visualization
  • Minimization Visualization
  • Rendering Backends Guide

How-to Guides

  • Installation Guide
  • Frequently Asked Questions
  • Troubleshooting Guide
  • How-to: Run Tests and Check Coverage

Tools

  • eOn Helpers
  • ChemGP Plotting
  • ORCA Tools
  • Geometry Helpers
  • Surface Fitting with Kernel Methods
  • Variance Windowing and Chunking
  • Numerical Stability
  • Troubleshooting
  • General Utilities
  • Prefix Helpers

Reference

  • API Reference
    • helpers
    • rgpycrumbs
      • rgpycrumbs._aux
      • rgpycrumbs.api
      • rgpycrumbs.basetypes
      • rgpycrumbs.chemgp
      • rgpycrumbs.cli
      • rgpycrumbs.config
      • rgpycrumbs.eon
      • rgpycrumbs.func
      • rgpycrumbs.geom
      • rgpycrumbs.interpolation
      • rgpycrumbs.locks
      • rgpycrumbs.parsers
      • rgpycrumbs.plumed
      • rgpycrumbs.prefix
      • rgpycrumbs.run
      • rgpycrumbs.sbom
      • rgpycrumbs.surfaces
      • rgpycrumbs.xts
    • generate_orca_input
  • Glossary
  • Changelog
  • Used By

Contributing

  • Contributing to rgpycrumbs
  • Developer Documentation
  • How to Cite rgpycrumbs

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  • Submodules
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rgpycrumbs.geom¶

Geometry helpers: fragment detection and related utilities.

Heavy deps (ase, scipy, tblite) load only when symbols are accessed.

Submodules¶

  • rgpycrumbs.geom.analysis
  • rgpycrumbs.geom.api
  • rgpycrumbs.geom.detect_fragments
  • rgpycrumbs.geom.fragment_visualization
  • rgpycrumbs.geom.fragments
  • rgpycrumbs.geom.ira
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