This release is a pre-release and may not be stable for production use.
furka
furka is a modular Python library for locating chemical transition states (first-order saddle points) and minimum energy paths (MEPs) on molecular potential energy surfaces.
Named after the Swiss Alpine Furka Pass (a saddle connecting two valleys) and Latin furca (a two-pronged bracket), furka decouples double-ended path/bracket generation (Stage 1) from local saddle-point refinement (Stage 2) and post-TS MEP/IRC verification (Stage 3).
Status: Early alpha (
0.0.1a1). Full release accompanying upcoming publication.
Installation
pip install furka
Quick Example
import numpy as np
from furka import kabsch_rmsd
coords_a = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.15], [0.0, 1.0, -0.4]])
coords_b = coords_a + np.array([2.5, -1.0, 0.5]) # rigid translation
rmsd = kabsch_rmsd(coords_a, coords_b) # 0.0
Development
uv sync
uv run pytest
uv run ruff check
uv run mypy src tests
License
MIT License — see LICENSE.
1 maintainer
Metadata
1 maintainer
Release files for furka 0.0.1a1
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