Changelog¶

Author:

Rohit Goswami

rgpycrumbs v0.1.2 (2026-01-28)¶

feat(eon): add dictionary support (#28ac681.eon)
feat(jup): add subprocess run helpers for atomistic-cookbook (#a60da70.jup)
Added alignment using IRA for splitting con files.
Added robust alignment API using Isomorphic Robust Alignment (IRA) with ASE fallback.
Fallback to using ase minimize_rotations_and_translations if IRA fails.
Generate hydrated logging configurations for MLFlow.
feat(pltneb): Add a strip to handle sub-figures uniformly
feat(pltneb): Add multiple structures and labels
feat(pltneb): Automatically determine the smoothing factor from the global median RMSD step distance

Refactored alignment internals into structured dataclasses for improved API clarity.

Added a new fragment detection tool () supporting both Geometric (covalent radii) and Bond Order (GFN2-xTB) methodologies.
feat(cli): drop dependency on click
feat(pltneb): Add ‘ira-kmax’ to tweak settings for IRA

Refactored internal import helper to use , fixing support for nested module imports (e.g., ).

Added _import_from_parent_env helper to enable fallback imports from the parent python environment.
Updated con_splitter to handle multi-path trajectories via --images-per-path and --path-index arguments.

Migrated linting configuration to tool.ruff.lint and applied global formatting fixes.
Refactored CLI architecture to support dynamic command dispatch and environment propagation for isolated scripts.
Updated plt_neb to use the new import helper for optional ira_mod loading.

Added conditional skipping for ptmdisp tests when ase is not present in the environment.
Fixed variable name typo in plt_neb when falling back to globbed overlay data.