grid1q

This is a Python 3.12 app called grid1q. It's purpose is to understand how first quantised quantum chemistry calculations are performed and to benchmark simple quantum computing algorithms against classical algorithms.

The project includes Pyright, Ruff, GitHub Actions, Black, pre-commit, and Sphinx.

Project Structure

The project structure is as follows:

grid1q
├── .dockerignore
├── .github
│   └── workflows
│       └── python-app.yml
├── .gitignore
├── .pre-commit-config.yaml
├── Dockerfile
├── Makefile
├── README.md
├── docs
│   ├── Makefile
│   └── source
│       ├── conf.py
│       └── index.rst
├── pyproject.toml
├── grid1q
│   ├── __init__.py
│   ├── main.py
│   └── utils.py
├── requirements.txt
├── ruff.toml
└── tests
    ├── test_main.py
    └── test_utils.py

The source code is located in the grid1q folder, which contains the __init__.py, main.py, and utils.py files. The tests are located in the tests folder, which contains the test_main.py and test_utils.py files.

The project uses toml for configuration instead of setup.py. The configuration file is located in pyproject.toml.

The project includes Pyright for static type checking, pre-commit for code formatting, Black for code formatting and Ruff for linting. The configuration for these tools is located in the .pre-commit-config.yaml and ruff.toml files.

The project includes Sphinx for documentation, with the documentation located in the docs folder. The source/conf.py file contains the configuration for Sphinx.

The project includes GitHub Actions for continuous integration, with the configuration located in the .github/workflows/python-app.yml file.

Installation

To install the project, clone the repository and run:

python3.12 -m venv .venv
source .venv/bin/activate
pip install -U pip setuptools
pip install -r requirements.txt
pre-commit install

Then install the project using:

pip install -e .

See Makefile for other useful commands.

Testing

Just issue pytest from the root directory.