chemparseplot chemparseplot chemparseplot
    • rgpycrumbs CLI suite, surfaces, and eOn plot dispatch
    • eOn Long-timescale MD / NEB engine
    • pychum ORCA / NWChem input generation
  • PyPI
/

Getting Started

  • Quickstart
  • Installation
  • Features

Guides

  • Tutorial Introduction
    • ChemGP Tutorials
      • ChemGP 1D Plots (Convergence, RFF, Profile, FPS)
      • ChemGP 2D Plots (Surfaces, GP Progression, NLL, Variance, Trust, Sensitivity)
    • Geometry Scan
    • Analysis with chemparseplot
    • eOn Saddle Search Analysis
  • Tutorial: ORCA NEB Parsing and Plotting
  • Contributing tutorials

How-to

  • How-to Guides
  • Installation Guide
  • How-to: Parse ORCA NEB Calculations
  • How-to: Parse eOn NEB Calculations
  • How-to: Create Publication NEB Figures
  • Frequently Asked Questions
  • Troubleshooting Guide
  • How-to: Run Tests and Check Coverage

Explanation

  • Explanation
  • Architecture Overview
  • Lazy Import Pattern
  • NEB Parsing Design
  • ORCA NEB Integration Design
  • How to Cite chemparseplot

Reference guides

  • Reference
  • Glossary
  • ORCA NEB API Reference
  • eOn NEB API Reference
  • Plotting API Reference
  • Release Process

Reference

  • API Reference
  • Used By
  • Overview
  • One-shot multi-plot
  • Interactive plots

Development

  • Developer Documentation
  • Contributing Guidelines
  • Best Practices
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ChemGP Tutorials#

Plotting functions for GP-based optimization output from ChemGP. These tutorials cover all 10 public functions in chemparseplot.plot.chemgp.

  • ChemGP 1D Plots (Convergence, RFF, Profile, FPS)
  • ChemGP 2D Plots (Surfaces, GP Progression, NLL, Variance, Trust, Sensitivity)
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Tutorial Introduction
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ChemGP 1D Plots (Convergence, RFF, Profile, FPS)
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