Metadata-Version: 2.4
Name: autogen-wick
Version: 0.1.1
Summary: Automatic Wick's theorem expression generator for quantum chemistry (unitary coupled cluster, CC, etc).
Author: Ayush Asthana
License: MIT
Project-URL: Homepage, https://github.com/asthanaa/autogen
Project-URL: Documentation, https://asthanaa.github.io/autogen/
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Operating System :: OS Independent
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy>=1.24
Provides-Extra: dev
Requires-Dist: pytest>=7; extra == "dev"
Dynamic: license-file

# Autogen

Autogen is an automatic expression generator for second-quantized many-body expressions using Wick’s theorem, aimed at quantum chemistry derivations (including UCC-style algebra).

Most documentation lives in [docs/index.md](docs/index.md).


## Installation

Install from PyPI:

```bash
pip install autogen-wick
```

Project name on PyPI: **autogen-wick**
Python import: `import autogen`

Or use the conda environment for development:

```bash
conda env create -f environment.yml
conda activate autogen
pytest -q
```

## Canonical imports

Use these package paths:

- `autogen.library`
- `autogen.main_tools`
- `autogen.pkg`

## Common workflows

- Debug workflow (writes LaTeX-ish output to `latex_output.txt` by default):
	- `python debug.py`
- Run fast tests:
	- `pytest`
- Run the slow CCSD integration test:
	- `RUN_SLOW=1 pytest -k ccsd`

## Build

```bash
conda run -n autogen python -m build
```

## Where to read next

- Docs home: [docs/index.md](docs/index.md)
- Concepts/definitions: [docs/concepts.md](docs/concepts.md)
- API guide: [docs/api.md](docs/api.md)
- Usage examples: [docs/usage.md](docs/usage.md)
