autogen-wick 0.1.1

Automatic Wick's theorem expression generator for quantum chemistry (unitary coupled cluster, CC, etc).

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.

Installation

Install from PyPI:

pip install autogen-wick

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

Or use the conda environment for development:

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

conda run -n autogen python -m build

Where to read next

• Docs home: docs/index.md
• Concepts/definitions: docs/concepts.md
• API guide: docs/api.md
• Usage examples: docs/usage.md