Orca Python Packages

goodvibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

openwfn

𝐨𝐩𝐞𝐧𝐖𝐅𝐍 — Open wavefunction analysis toolkit for computational chemistry, automation, and AI workflows.

orca-auto

Queue runner and execution manager for standalone ORCA calculations on Linux and WSL2

pyrvo

Python binding for ORCA (Optimal Reciprocal Collision Avoidance) library.

orca-mlips

MLIP (Machine Learning Interatomic Potential) plugins for ORCA ExtTool (ProgExt) interface.

pyqrc

Quick Reaction Coordinate: normal mode displacement of transition structures

orcacal

使用 python 调用 ORCA 进行理论化学的计算，并封装了常用计算方法。DFT/量子化学/理论计算/理论化学/第一性原理

pychum

Input generators for chumps

orca-descriptors

A python library to use ORCA for calculating QSAR quantum-chemistry descriptors with simple API

wailord

An ORCA helper in python

orca-agent-skills

Not another agent orchestrator — ORCA is a runtime for executable cognition.

pychumpchem

Input generators for chumps