A plugin allowing OpenFermion to interface with PySCF.
OpenFermion is an open source library (licensed under Apache 2) for compiling and analyzing quantum algorithms which simulate fermionic systems. This plugin library allows the electronic structure package PySCF (licensed under BSD-2-Clause) to interface with OpenFermion.
To start using OpenFermion-PySCF, first install PySCF. Then, to install the latest versions of OpenFermion and OpenFermion-PySCF (in development mode):
git clone https://github.com/quantumlib/OpenFermion-PySCF cd OpenFermion-PySCF python -m pip install -e .
Alternatively, to install the latest PyPI releases as libraries (in user mode):
python -m pip install --user openfermionpyscf
Also be sure to take a look at the ipython notebook demo.
How to contribute
We’d love to accept your contributions and patches to OpenFermion-PySCF. There are a few guidelines you need to follow. Contributions to OpenFermion-PySCF must be accompanied by a Contributor License Agreement. You (or your employer) retain the copyright to your contribution, this simply gives us permission to use and redistribute your contributions as part of the project. Head over to https://cla.developers.google.com/ to see your current agreements on file or to sign a new one.
All submissions, including submissions by project members, require review. We use GitHub pull requests for this purpose. Consult GitHub Help for more information on using pull requests. Furthermore, please make sure your new code comes with extensive tests! We use automatic testing to make sure all pull requests pass tests and do not decrease overall test coverage by too much. Make sure you adhere to our style guide. Just have a look at our code for clues. We mostly follow PEP 8 and use the corresponding linter to check for it. Code should always come with documentation.
How to cite
When using OpenFermion-PySCF for research projects, please cite:
Jarrod R. McClean, Ian D. Kivlichan, Kevin J. Sung, Damian S. Steiger, Yudong Cao, Chengyu Dai, E. Schuyler Fried, Craig Gidney, Brendan Gimby, Pranav Gokhale, Thomas Häner, Tarini Hardikar, Vojtĕch Havlíček, Cupjin Huang, Josh Izaac, Zhang Jiang, Xinle Liu, Matthew Neeley, Thomas O’Brien, Isil Ozfidan, Maxwell D. Radin, Jhonathan Romero, Nicholas Rubin, Nicolas P. D. Sawaya, Kanav Setia, Sukin Sim, Mark Steudtner, Qiming Sun, Wei Sun, Fang Zhang and Ryan Babbush. OpenFermion: The Electronic Structure Package for Quantum Computers. arXiv:1710.07629. 2017.
as well as
Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt, George H. Booth, Sheng Guo, Zhendong Li, Junzi Liu, James McClain, Elvira. R. Sayfutyarova, Sandeep Sharma, Sebastian Wouters and Garnet Kin-Lic Chan. The Python-based Simulations of Chemistry Framework (PySCF). WIREs Compututational Molecular Science. 2017.
We are happy to include future contributors as authors on later OpenFermion releases.
Copyright 2017 The OpenFermion Developers. This is not an official Google product.
Release history Release notifications
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
|Filename, size||File type||Python version||Upload date||Hashes|
|Filename, size openfermionpyscf-0.4.tar.gz (13.5 kB)||File type Source||Python version None||Upload date||Hashes View hashes|