openfermionpyscf

What it is and what it does

OpenFermion-PySCF is a plugin that connects OpenFermion (an open-source library for quantum algorithms simulating fermionic systems) with PySCF (an electronic structure computation package). It allows users to leverage PySCF's quantum chemistry calculations as input to OpenFermion's quantum algorithm framework, bridging classical electronic structure methods with quantum simulation research.

The package provides interfaces to run PySCF calculations and convert their results into OpenFermion's internal representations, enabling workflows where you compute molecular properties classically and then use them in quantum algorithm development. It depends on openfermion, pyscf, and pytest.

Use it for:

• Compute electronic structure of molecules with PySCF, then use results in OpenFermion quantum algorithm simulations.
• Develop and test quantum chemistry algorithms that need classical electronic structure data as reference or input.
• Bridge research between quantum computing and computational chemistry by combining both libraries' capabilities.
• Generate fermionic Hamiltonians from classical quantum chemistry calculations for quantum circuit design.

Worth the install?

AI-flagged interpretation of the facts on this page — verify before relying

Bridges OpenFermion quantum algorithm library with PySCF electronic structure package, enabling fermionic system simulation through PySCF's computational backend.

No—this package is abandoned (last release 2020-12-22, no maintenance signal since). While it has low install friction and permissive licensing, the lack of maintenance means it is almost certainly incompatible with current versions of its dependencies. For active quantum chemistry and quantum computing work, use openfermion and pyscf directly or seek a maintained alternative.

Install

openfermionpyscf on PyPI

pip install openfermionpyscf

uv add openfermionpyscf

poetry add openfermionpyscf

Installing openfermionpyscf

Before you install

Low install friction with a pure-Python wheel distribution. However, the package is abandoned—last release was 2020-12-22, with no maintenance signal since. Depends on openfermion and pyscf, which may have evolved significantly since this plugin stopped being maintained.

License in practice

Licensed under Apache 2 (permissive). No licensing restrictions on use or modification, though you should verify that your use of the underlying openfermion and pyscf packages complies with their own license terms.

Quickstart

pip install openfermionpyscf

from openfermionpyscf import run_pyscf

# Use PySCF to compute electronic structure and convert to OpenFermion representation
result = run_pyscf(...)  # requires PySCF molecule object

Requires PySCF to be installed first; PySCF itself may have compiled dependencies. Abandoned status means compatibility with current versions of openfermion and pyscf is not guaranteed.

Verify before relying

• Whether the package remains compatible with current versions of openfermion and pyscf given its abandoned status.
• What specific PySCF and OpenFermion versions this 0.5 release was tested against.
• Whether the package's dependencies have unresolved security issues or breaking changes in their newer releases.

Package facts

Evidence: openfermionpyscf-0.5-py3-none-any.whl

Tags

More Scientific/Engineering packages