rgpycrumbs rgpycrumbs rgpycrumbs
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Tools

  • EON Helpers
    • Splitting con files
    • Generators for NWChem
    • MLFlow Logging for EON
    • Plotting NEB paths
    • Polyhedral Template Matcher
  • Geometry Helpers
    • Robust Structural Alignment
    • Fragment Detection
  • General Utilities
    • Jupyter Notebook Helpers
  • Prefix Helpers
    • Prefix Channel Package Deletion

Reference

  • Changelog
  • rgpycrumbs Design & Architecture Notes
  • Contributing to rgpycrumbs
    • Documentation Standards & Authoring
    • Testing & Environment Requirements
    • Code of Conduct
    • Release Management
  • API Reference
    • helpers
    • rgpycrumbs
      • rgpycrumbs._aux
      • rgpycrumbs.cli
      • rgpycrumbs.eon
        • rgpycrumbs.eon._mlflow
        • rgpycrumbs.eon.con_splitter
        • rgpycrumbs.eon.generate_nwchem_input
        • rgpycrumbs.eon.helpers
        • rgpycrumbs.eon.plt_neb
        • rgpycrumbs.eon.ptmdisp
      • rgpycrumbs.func
        • rgpycrumbs.func.muller_brown
      • rgpycrumbs.geom
        • rgpycrumbs.geom.api
        • rgpycrumbs.geom.detect_fragments
      • rgpycrumbs.parsers
        • rgpycrumbs.parsers.bless
        • rgpycrumbs.parsers.common
      • rgpycrumbs.plumed
        • rgpycrumbs.plumed.direct_reconstruction
      • rgpycrumbs.prefix
        • rgpycrumbs.prefix.delete_packages
      • rgpycrumbs.run
        • rgpycrumbs.run.jupyter
      • rgpycrumbs.xts
        • rgpycrumbs.xts.cuh2
        • rgpycrumbs.xts.saddle

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  • Submodules
  1. rgpycrumbs /
  2. API Reference /
  3. rgpycrumbs /
  4. rgpycrumbs.run
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