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pyrvo

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

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

orca-agent-skills

Agents should execute whenever possible — runtime for composable AI agent skills

orca-descriptors

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

orca-mlips

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

pyqrc

A Python program to project computed structures along normal modes for Quick Reaction Coordinate calculations

wailord

An ORCA helper in python