Quantum Computing for Quantum Chemistry

About qc2

qc2 is a modular software designed to seamlessly integrate traditional computational chemistry codes and quantum computing frameworks. It is specifically crafted for hybrid quantum-classical workflows such as the variational quantum eigensolver (VQE) algorithm. The software relies on custom ASE calculators as well as formatted data files (e.g., QCSchema or FCIDUMP) to efficiently offload 1- and 2-electron integrals needed by various Python quantum computing libraries.

The qc2 software is a direct outcome of the QCforQC project, a collaboration between Netherlands eScience Center, Vrije Universiteit Amsterdam (VU) and SURF.

To access qc2's capabilities and current status, please refer to its documentation at https://qc2.readthedocs.io.

Installation

To install qc2 from GitHub repository, do:

git clone git@github.com:qc2nl/qc2.git
cd qc2
python3 -m pip install -e .

In this current version, qc2 can perform hybrid quantum-classical calculations using both Qiskit Nature and PennyLane. However, the latter is an optional dependency. To install Pennylane and perform automatic testing with it, follow these steps:

git clone git@github.com:qc2nl/qc2.git
cd qc2
python3 -m pip install -e .[pennylane] # (use ".[pennylane]" if you have zsh shell)

For detailed installation instructions, please refer to the Installation Instructions section in our documentation.

Documentation

https://qc2.readthedocs.io

Contributing

If you want to contribute to the development of qc2, have a look at the contribution guidelines.

Credits

This package was created with Cookiecutter and the NLeSC/python-template.