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quantumtuna

A streamlined quantum chemistry program for atoms and diatomics.

qc-iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

pqanalysis

PQAnalysis is a API/CLI python package for the analysis of MD simulations

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

iodata

Python Input and Output Library for Quantum Chemistry.

qc-cugbasis

High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.

tencirchem

Quantum computational chemistry based on TensorCircuit

tencirchem-ng

Quantum computational chemistry based on TensorCircuit