QCANT 1.0.0

A set of codes useful for near term applications of quantum computing in chemistry and materials science

QCANT

Utilities for near-term applications of quantum computing in chemistry and materials science.

This repository currently contains a lightweight, template-derived QCANT package. The public API is small and intended to grow as project modules are added.

Install

QCANT requires scientific Python dependencies (installed automatically when you pip install QCANT):

• numpy<2, scipy<2
• pennylane
• pyscf
• autoray<0.7

For development (recommended: conda env for the full stack):

conda env create -f devtools/conda-envs/qcant.yaml
conda activate qcant
pip install -e . --no-deps

For development (pip/venv):

pip install -e .

For users (once QCANT is published to PyPI):

pip install QCANT

Release (PyPI)

This repo is configured to publish to PyPI from GitHub Actions using Trusted Publishing.

1. Create the project on PyPI and enable "Trusted Publishing" for:
   • Owner: srivathsanps-quantum
   • Repo: QCANT
   • Workflow: publish-pypi.yml
2. Tag a release (tag must start with a digit, e.g. 1.0.0) and push the tag:

git tag 1.0.0
git push origin 1.0.0

That tag push triggers the publish workflow.

Quickstart

import QCANT

print(QCANT.canvas())

Documentation

Hosted documentation:

• https://srivathsanps-quantum.github.io/QCANT/

The documentation lives in docs/ and is built with Sphinx:

cd docs
make html

The output will be in docs/_build/html.

Copyright

Copyright (c) 2025, Asthana Lab

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.11.