openfermionpsi4 0.1a1

A plugin allowing OpenFermion to interface with Psi4.

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 Psi4 (licensed under GNU Lesser General Public License version 3) to interface with OpenFermion.

Installation

To start using OpenFermion-Psi4, first install Psi4. Note that Psi4 is designed specifically for the Anaconda python distribution. While it is possible to install Psi4 without Anaconda, if one does use Anaconda python the following commands will install Psi4 and pip (used to install OpenFermion-Psi4):

conda config --add channels http://conda.anaconda.org/psi4
python -m conda install psi4
python -m conda install pip

Once Psi4 has been installed, to install the latest development versions of OpenFermion and OpenFermion-Psi4, clone this git repo, change directory to the top level folder and run:

python -m pip install -e .

Alternatively, if using OpenFermion-Psi4 as a library, one can install the last official PyPI release with:

python -m pip install --pre --user openfermionpsi4

Also be sure to take a look at the ipython notebook demos in the examples folder of this repository.

How to contribute

We’d love to accept your contributions and patches to OpenFermion-Psi4. There are a few guidelines you need to follow. Contributions to OpenFermion-Psi4 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.

Authors

Ryan Babbush (Google), Jarrod McClean (Google), Ian Kivlichan (Harvard), Damian Steiger (ETH Zurich), Thomas Haner (ETH Zurich), Craig Gidney (Google) and Dave Bacon (Google).

Disclaimer

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