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.
Sister libraries: chemparseplot (parsers and plots) and pychum (input generation). The header Ecosystem menu on every page jumps between the three Shibuya sites.
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 refinement-sample 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