openfermion

Python package for compiling and analyzing quantum algorithms to simulate electronic structures.

https://github.com/quantumlib/openfermion

Keywords

Keywords from Contributors

Repository

Python package for compiling and analyzing quantum algorithms to simulate electronic structures.

README.rst

.. image:: https://raw.githubusercontent.com/quantumlib/OpenFermion/refs/heads/master/docs/images/logo_horizontal.svg
   :alt: OpenFermion logo
   :width: 75%
   :align: center

.. |python| image:: https://img.shields.io/badge/Python-3.10+-fcbc2c.svg?style=flat-square&logo=python&logoColor=white
   :alt: Compatible with Python versions 3.10 and higher
   :target: https://www.python.org/downloads/

.. |license| image:: https://img.shields.io/badge/License-Apache%202.0-3c60b1.svg?logo=opensourceinitiative&logoColor=white&style=flat-square
   :alt: Licensed under the Apache 2.0 license
   :target: https://github.com/quantumlib/OpenFermion/blob/main/LICENSE

.. |version| image:: https://img.shields.io/pypi/v/OpenFermion.svg?logo=semantic-release&logoColor=white&label=Release&style=flat-square&color=fcbc2c
   :alt: OpenFermion project on PyPI
   :target: https://pypi.org/project/OpenFermion

.. |downloads| image:: https://img.shields.io/pypi/dm/openfermion?logo=PyPI&color=d56420&logoColor=white&style=flat-square&label=Downloads
   :alt: OpenFermion downloads per month from PyPI
   :target: https://img.shields.io/pypi/dm/OpenFermion

.. class:: margin-top
.. class:: centered

|
| |python| |license| |version| |downloads|

.. |vertspace| image:: https://upload.wikimedia.org/wikipedia/commons/archive/c/ca/20200404084254%211x1.png
   :alt: Blank space
   :width: 1px
   :height: 30px

|vertspace| OpenFermion is an open-source library for compiling and analyzing quantum
algorithms to simulate fermionic systems, including quantum chemistry. Among
other features, it includes data structures and tools for obtaining and
manipulating representations of fermionic and qubit Hamiltonians. For more
information, see our `release paper `__.

You can run the interactive Jupyter Notebooks in |Colab|_ or |MyBinder|_.

.. |Colab| replace:: Colab
.. _Colab: https://colab.research.google.com/github/quantumlib/OpenFermion

.. |MyBinder| replace:: MyBinder
.. _MyBinder:  https://mybinder.org/v2/gh/quantumlib/OpenFermion/master?filepath=examples

Installation and Documentation
==============================

Installing the latest **stable** OpenFermion requires the Python package
installer `pip `__. Make sure that you are using an
up-to-date version of it.

Documentation can be found at `quantumai.google/openfermion `__ and the following links:

* `Installation `__

* `API Docs `__

* `Tutorials `__

Currently, OpenFermion is tested on Mac, Windows, and Linux. We recommend using Mac or Linux because
the electronic structure plugins are only compatible on these platforms. However,
for those who would like to use Windows, or for anyone having other difficulties
with installing OpenFermion or its plugins, we provide a Docker image
and usage instructions in the
`docker folder `__.
The Docker image provides a virtual environment with OpenFermion and select plugins pre-installed.
The Docker installation should run on any operating system where Docker can be used.

Developer install
-----------------

To install the latest version of OpenFermion (in development mode), run
the following commands:

.. code-block:: shell

  git clone https://github.com/quantumlib/OpenFermion
  cd OpenFermion
  python -m pip install -e .

Library install
---------------

To install the latest PyPI release as a library (in user mode), run
the following commands:

.. code-block:: shell

  python -m pip install --user openfermion

Plugins
=======

OpenFermion relies on modular plugin libraries for significant functionality.
Specifically, plugins are used to simulate and compile quantum circuits and to perform
classical electronic structure calculations.
Follow the links below to learn more!

High-performance simulators
---------------------------

* `OpenFermion-FQE `__ is
  a high-performance emulator of fermionic quantum evolutions specified
  by a sequence of fermion operators, which can exploit fermionic
  symmetries such as spin and particle number.

Circuit compilation plugins
---------------------------

* `Forest-OpenFermion `__ to support integration with `Forest `__.

* `SFOpenBoson `__ to support integration with `Strawberry Fields `__.

Electronic structure package plugins
------------------------------------

* `OpenFermion-Psi4 `__ to support integration with `Psi4 `__.

* `OpenFermion-PySCF `__ to support integration with `PySCF `__.

* `OpenFermion-Dirac `__ to support integration with `DIRAC `__.

* `OpenFermion-QChem `__ to support integration with `Q-Chem `__.

How to contribute
=================

We'd love to accept your contributions and patches to OpenFermion.
There are a few small guidelines you need to follow.
Contributions to OpenFermion must be accompanied by a Contributor License
Agreement (CLA).
You (or your employer) retain the copyright to your contribution; the CLA
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, which is generated automatically and can be found
`here `_.

We use `Github issues `__
for tracking requests and bugs. Please post questions to the
`Quantum Computing Stack Exchange `__ with an 'openfermion' tag.

Authors
=======

`Ryan Babbush `__ (Google),
`Jarrod McClean `__ (Google),
`Nicholas Rubin `__ (Google),
`Kevin Sung `__ (University of Michigan),
`Ian Kivlichan `__ (Harvard),
`Dave Bacon `__ (Google),
`Xavier Bonet-Monroig `__  (Leiden University),
`Yudong Cao `__ (Harvard),
`Chengyu Dai `__ (University of Michigan),
`E. Schuyler Fried `__ (Harvard),
`Craig Gidney `__ (Google),
`Brendan Gimby `__ (University of Michigan),
`Pranav Gokhale `__ (University of Chicago),
`Thomas Häner `__ (ETH Zurich),
`Tarini Hardikar `__ (Dartmouth),
`Vojtĕch Havlíček `__ (Oxford),
`Oscar Higgott `__ (University College London),
`Cupjin Huang `__ (University of Michigan),
`Josh Izaac `__ (Xanadu),
`Zhang Jiang `__ (NASA),
`William Kirby `__ (Tufts University),
`Xinle Liu `__ (Google),
`Sam McArdle `__ (Oxford),
`Matthew Neeley `__ (Google),
`Thomas O'Brien `__ (Leiden University),
`Bryan O'Gorman `__ (UC Berkeley, NASA),
`Isil Ozfidan `__ (D-Wave Systems),
`Max Radin `__ (UC Santa Barbara),
`Jhonathan Romero `__ (Harvard),
`Daniel Sank `__ (Google),
`Nicolas Sawaya `__ (Harvard),
`Bruno Senjean `__ (Leiden University),
`Kanav Setia `__ (Dartmouth),
`Hannah Sim `__ (Harvard),
`Damian Steiger `__ (ETH Zurich),
`Mark Steudtner `__  (Leiden University),
`Qiming Sun `__ (Caltech),
`Wei Sun `__ (Google),
`Daochen Wang `__ (River Lane Research),
`Chris Winkler `__ (University of Chicago),
`Fang Zhang `__ (University of Michigan) and
`Emiel Koridon `__ (Leiden University).

How to cite
===========

When using OpenFermion for research projects, please cite:

    Jarrod R McClean, Nicholas C Rubin, Kevin J Sung, Ian D Kivlichan, Xavier Bonet-Monroig,
    Yudong Cao, Chengyu Dai, E Schuyler Fried, Craig Gidney, Brendan Gimby, Pranav Gokhale,
    Thomas Häner, Tarini Hardikar, Vojtěch Havlíček, Oscar Higgott, Cupjin Huang, Josh Izaac,
    Zhang Jiang, Xinle Liu, Sam McArdle, Matthew Neeley, Thomas O'Brien, Bryan O'Gorman,
    Isil Ozfidan, Maxwell D Radin, Jhonathan Romero, Nicolas P D Sawaya, Bruno Senjean,
    Kanav Setia, Sukin Sim, Damian S Steiger, Mark Steudtner, Qiming Sun, Wei Sun, Daochen Wang,
    Fang Zhang, and Ryan Babbush
    *OpenFermion: The Electronic Structure Package for Quantum Computers*.
    `Quantum Science and Technology 5.3 (2020): 034014 `__.

We are happy to include future contributors as authors on later releases.

Disclaimer
==========

Copyright 2017 The OpenFermion Developers.
This is not an official Google product.

Owner

Citation (CITATION.cff)

# Citation information for this repository.                         -*- yaml -*-
#
# CITATION.cff files provide human- & machine-readable citation information for
# software and datasets. GitHub, Zenodo, and the Zotero browser plugin all use
# CFF files automatically if provided. https://citation-file-format.github.io/.
# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

cff-version: 1.2.0
message: If you use this software, please cite it using this metadata.

# CITATION.cff files describe how to cite software or datasets, with the goal of
# making software and data be citable in their own right. However, sometimes
# projects want citations to go to a paper instead. 'Preferred-citation' serves
# to communicate that. The distinction matters in different situations. If this
# field is present, GitHub uses the value for the "cite this repository" button
# and ignores the rest of this file; conversely, the Zenodo-GitHub integration
# ignores this field when creating an entry for a new software release because
# the Zenodo entry is specifically about the software in this repository.
preferred-citation:
  type: article
  authors:
    - family-names: McClean
      given-names: Jarrod R.
    - family-names: Rubin
      given-names: Nicholas C.
    - family-names: Sung
      given-names: Kevin J.
    - family-names: Kivlichan
      given-names: Ian D.
    - family-names: Bonet-Monroig
      given-names: Xavier
    - family-names: Cao
      given-names: Yudong
    - family-names: Dai
      given-names: Chengyu
    - family-names: Fried
      given-names: E. Schuyler
    - family-names: Gidney
      given-names: Craig
    - family-names: Gimby
      given-names: Brendan
    - family-names: Gokhale
      given-names: Pranav
    - family-names: Häner
      given-names: Thomas
    - family-names: Hardikar
      given-names: Tarini
    - family-names: Havlíček
      given-names: Vojtěch
    - family-names: Higgott
      given-names: Oscar
    - family-names: Huang
      given-names: Cupjin
    - family-names: Izaac
      given-names: Josh
    - family-names: Jiang
      given-names: Zhang
    - family-names: Liu
      given-names: Xinle
    - family-names: McArdle
      given-names: Sam
    - family-names: Neeley
      given-names: Matthew
    - family-names: O'Brien
      given-names: Thomas
    - family-names: O'Gorman
      given-names: Bryan
    - family-names: Ozfidan
      given-names: Isil
    - family-names: Radin
      given-names: Maxwell D.
    - family-names: Romero
      given-names: Jhonathan
    - family-names: Sawaya
      given-names: Nicolas P. D.
    - family-names: Senjean
      given-names: Bruno
    - family-names: Setia
      given-names: Kanav
    - family-names: Sim
      given-names: Sukin
    - family-names: Steiger
      given-names: Damian S.
    - family-names: Steudtner
      given-names: Mark
    - family-names: Sun
      given-names: Qiming
    - family-names: Sun
      given-names: Wei
    - family-names: Wang
      given-names: Daochen
    - family-names: Zhang
      given-names: Fang
    - family-names: Babbush
      given-names: Ryan
  title: 'OpenFermion: The Electronic Structure Package for Quantum Computers'
  year: 2020
  journal: Quantum Science and Technology
  volume: 5
  issue: 3
  doi: 10.1088/2058-9565/ab8ebc

# The remaining metadata describes the current software release.

title: OpenFermion
authors:
- name: The OpenFermion Developers
abstract: The electronic structure package for quantum computers.
version: 1.7.0
date-released: 2024-02-08
url: https://github.com/quantumlib/openfermion
repository-code: https://github.com/quantumlib/openfermion
license: Apache-2.0
type: software
identifiers:
  - description: The home page for OpenFermion
    value: https://quantumai.google/openfermion
    type: url
  - description: PyPI project for OpenFermion
    value: https://pypi.org/project/openfermion
    type: url
keywords:
  - algorithms
  - API
  - application programming interface
  - chemistry
  - Cirq
  - electronic structure
  - fermion
  - fermionic systems
  - Hamiltonians
  - high performance
  - NISQ
  - noisy intermediate-scale quantum
  - open-source software
  - physics
  - Python
  - quantum algorithms
  - quantum chemistry
  - quantum circuit simulator
  - quantum circuit
  - quantum computer simulator
  - quantum computing
  - quantum information science
  - quantum information
  - quantum programming language
  - quantum programming
  - quantum simulation
  - quantum state
  - quantum system
  - quantum theory
  - quantum
  - qubit Hamiltonians
  - qubit
  - research
  - science
  - SDK
  - simulation
  - software development toolkit
  - software

GitHub Events

Committers

Last synced: 7 months ago

Issues and Pull Requests

Last synced: 4 months ago

Packages