PyPI release Documentation status MIT license

PyQED is open-source research software for light–matter interactions, quantum dynamics, spectroscopy, open quantum systems, and electronic-structure workflows. The project combines reusable Python APIs with executable research examples and validation paths.

Project status

PyQED is active research software. Interfaces and numerical workflows have different maturity levels, and some are experimental. Consult the capability status before selecting a method for production work. A passing example or benchmark is evidence for the documented case, not a guarantee for every model or parameter regime.

Installation

Install a published release from PyPI:

python -m pip install pyqed

For the current bg development branch:

git clone --branch bg https://github.com/binggu56/pyqed.git
cd pyqed
python -m pip install -e .

Published releases provide platform wheels containing the production qchem accelerators. Source installs build the same required accelerators by default and therefore need a supported C/C++ toolchain. Verify an installation with:

python -m pyqed.qchem.check_install

The slow pure-Python integral implementation is an explicit reference/debug mode; see the installation guide for its source-build and runtime settings.

Use documentation from the same release or commit as the installed code. See the installation guide for verification and optional-dependency guidance.

Five-minute calculation

This native, small-basis RHF calculation does not require PySCF:

from pyqed.qchem import Molecule

mol = Molecule(
    atom="H 0 0 0; H 0 0 0.74",
    unit="angstrom",
    basis="sto-3g",
)
mol.build(eri="auto")
mf = mol.RHF().run()

print("converged:", mf.converged)
print("RHF energy:", mf.e_tot)

Continue with the quickstart and the examples gallery.

Lattice-gauge pilot

pyqed.lgt contains a one-dimensional Schwinger-model pilot with compact quantum links and Wilson-line-dressed Fourier-DVR hopping. The alternating matter/link MPS represents every local Gauss law as a component of one additive vector quantum number, so the symmetric DMRG calculation needs no finite penalty. Reproduce the ED/MPS comparison and scaling figures with:

PYTHONPATH=. python examples/lgt/alternating_wilson_dvr_mps.py

The channel-targeted real-time calculation extracts M_V and M_S without a multiroot state-averaged sweep:

PYTHONPATH=. python examples/lgt/channel_targeted_mv_ms_mps.py

The Gauss-resolved MPO is rounded sector by sector before DMRG/TDVP, avoiding the redundant sum-of-products bond without mixing gauge sectors. For the larger N=7 physical-ED flux-convergence reference, run:

PYTHONPATH=. python examples/lgt/dynamical_schwinger_dvr.py --npts 7

Development

Run focused tests from the repository root:

PYTHONPATH=. python -m pytest tests/test_rhf.py -q

Build the documentation with warnings treated as errors:

python -m pip install -r docs/requirements.txt
python -m sphinx -W --keep-going -b html docs/source /tmp/pyqed-docs

Read CONTRIBUTING.md before proposing changes. Scientific changes should include a focused test or reproducible benchmark and document units, conventions, dependencies, and references.

Citing PyQED

Use the metadata in CITATION.cff and record the exact PyQED release or Git commit used. No project DOI is asserted until one appears in an archived release. See the citation guide for a reproducibility checklist.

License

PyQED is distributed under the MIT License. See LICENSE.

Project links

Data verified by PyPI on Sep 2, 2026
Data provided by the project maintainers, verified at the time the release was uploaded to PyPI.

Key dates

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  • Released:
Latest release

1 maintainer

PyPI data
Data sourced directly from PyPI's database.
Avatar for bingg from gravatar.com bingg

Credits

Author: Bing Gu

GitHub Statistics

Data verified by PyPI on Sep 2, 2026
The GitHub source repository was provided by the project maintainers and verified by PyPI at the time of upload. Stars, forks, and open issues/PRs are derived from that repository and have not been independently verified.

License expression

MIT
View SPDX License List

Requires

Python <3.14, >=3.10

Provides Extra

analysis accelerators md mace ml torch plot pyscf ued docs test dev

Tags

quantum chemistry quantum dynamics spectroscopy molecular quantum electrodynamics

Classifiers

Report project as malware

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