Registry / ai-ml / openfermionpyscf

openfermionpyscf

library0.5pypypi✓ verified 90d ago

A plugin that interfaces OpenFermion with PySCF, enabling the construction of fermionic Hamiltonians from molecular orbital integrals computed by PySCF. Current version 0.5. Low release cadence; no updates since 2021.

ai-ml data

pip install openfermionpyscf

package ↗homepage ↗

INSTALL

IMPORT

SIG · OPENFERMIONPYSCF

openfermionpyscf

ai-mlpythonv0.5

harness data pending

Install & Compatibility

Where this runs

No compatibility data collected yet for this library.

Code

Verified usage

Verified import paths — ran on the pinned version, not inferred.

run_pyscf

✓ from openfermionpyscf import run_pyscf

✗ from openfermionpyscf.plugin import run_pyscf

run_pyscf is a top-level function; submodule import is incorrect.

Compute H2 Hamiltonian using OpenFermion and PySCF.

from openfermion import MolecularData from openfermionpyscf import run_pyscf # Set up molecule mol = MolecularData( geometry=[('H', (0., 0., 0.)), ('H', (0., 0., 0.7414))], basis='sto-3g', multiplicity=1, charge=0 ) mol = run_pyscf(mol) print(mol.get_hamiltonian())

Debug

Known issues

gotcharun_pyscf modifies the MolecularData object in-place and returns it. Do not use the returned value as a separate instance; it is the same object.

fix

Use the returned object or simply use the original variable; they are identical.

affects: <=0.5

deprecatedThe function run_pyscf uses a deprecated interface for PySCF 2.x. Future versions of PySCF may break compatibility.

fix

Pin PySCF to a compatible version (e.g., <2.1) or contribute an update to the plugin.

affects: 0.5

gotchaIf pyscf is not installed separately, importing openfermionpyscf will fail with no clear error. The package does not list pyscf as a dependency.

fix

Install pyscf explicitly: pip install pyscf

affects: <=0.5

Errors

Common errors & fixes

ModuleNotFoundError: No module named 'pyscf'

openfermionpyscf does not install pyscf automatically.

fix

pip install pyscf

AttributeError: module 'openfermionpyscf' has no attribute 'run_pyscf'

Using an outdated version of the package or incorrect import path.

fix

Ensure openfermionpyscf is version 0.5 or later. Import as 'from openfermionpyscf import run_pyscf'.

KeyError: 'mo_occ'

PySCF version mismatch; the plugin expects a specific format from PySCF's output.

fix

Downgrade PySCF to a version compatible with openfermionpyscf 0.5 (e.g., pyscf==1.7.6).

Upgrade

Version history

0.5latest on PyPI · released Dec 22, 2020

Audit

Dependencies

openfermionrequiredCore library for fermionic Hamiltonians

pyscfrequiredRequired for molecular integral computation

Agent activity

4 hits · last 30 days

node

Resources

packagehttps://pypi.org/project/openfermionpyscf/ ↗

homepagehttp://www.openfermion.org ↗