rgpycrumbs¶
- Author:
Overview¶
rgpycrumbs is a computational library and CLI toolkit for chemical
physics. It provides surface fitting (JAX kernels), structure analysis
(IRA matching, fragment detection), and a dispatcher-based CLI for NEB
visualization, saddle search analysis, and simulation setup.
Start with the quickstart or the NEB visualization tutorial.
Key Features¶
- NEB Visualization
1D energy profiles, 2D reaction valley landscapes with GP surface fitting, four rendering backends (xyzrender, ASE, solvis, ovito), OCI-NEB peak overlays, and band evolution (tutorial)
- Single-Ended Methods
Dimer/saddle search and minimization trajectory visualization with the same 2D projection framework
- Surface Fitting
JAX-based gradient-enhanced kernels (Matern, IMQ, RBF) for energy landscape interpolation
- Structure Analysis
IRA matching, fragment detection, distance matrices
- Simulation Setup
eOn, ORCA, and NWChem input generation
- CLI Dispatcher
PEP 723 script metadata with
uvauto-resolution