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
/

Getting Started

  • Quickstart

Tools

  • ChemGP Plotting
    • Plotting ChemGP figures
    • Batch Figure Generation Tutorial
    • HDF5 Schema for ChemGP Plots
  • eOn Helpers
    • Splitting con files
    • Generators for NWChem
    • MLFlow Logging for eOn
    • Plotting NEB paths
    • Polyhedral Template Matcher
  • ORCA Tools
    • ORCA Input Generator
  • Geometry Helpers
    • Robust Structural Alignment
    • Fragment Detection
  • Surface Fitting with Kernel Methods
  • General Utilities
    • Jupyter Notebook Helpers
  • Prefix Helpers
    • Prefix Channel Package Deletion

Reference

  • Used By
  • 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.basetypes
      • rgpycrumbs.chemgp
        • rgpycrumbs.chemgp.plt_gp
      • 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.eon.to_mlflow
      • rgpycrumbs.func
        • rgpycrumbs.func.muller_brown
      • rgpycrumbs.geom
        • rgpycrumbs.geom.analysis
        • rgpycrumbs.geom.api
        • rgpycrumbs.geom.detect_fragments
        • rgpycrumbs.geom.ira
      • rgpycrumbs.interpolation
      • rgpycrumbs.parsers
        • rgpycrumbs.parsers.bless
        • rgpycrumbs.parsers.chemgp
        • rgpycrumbs.parsers.common
      • rgpycrumbs.plumed
        • rgpycrumbs.plumed.direct_reconstruction
      • rgpycrumbs.prefix
        • rgpycrumbs.prefix.delete_packages
      • rgpycrumbs.run
        • rgpycrumbs.run.jupyter
      • rgpycrumbs.surfaces
        • rgpycrumbs.surfaces._base
        • rgpycrumbs.surfaces._kernels
        • rgpycrumbs.surfaces.gradient
        • rgpycrumbs.surfaces.standard
      • rgpycrumbs.xts
        • rgpycrumbs.xts.cuh2
        • rgpycrumbs.xts.saddle
    • generate_orca_input

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