Installation

Quick install (PyPI)

To install the latest release directly from PyPI:

pip install autogen-wick

Python 3.10 or newer is required. The base installation includes NumPy, SciPy, Matplotlib, and thread-pool controls. You can then use it in Python:

import autogen

Install the molecular extra when PySCF-backed references or regressions are needed:

pip install "autogen-wick[molecular]"

Or with conda:

conda install -c conda-forge pyscf

Recommended: conda environment

From the repo root:

conda env create -f environment.yml
conda activate autogen

To update an existing environment:

conda env update -f environment.yml --prune
conda activate autogen

This environment installs the project in editable mode (-e .), so imports work from anywhere.

For a lightweight virtual-environment development setup instead:

python -m venv .venv
source .venv/bin/activate
python -m pip install -e ".[dev]"
python -m pytest

Molecular calculations are excluded from the default test selection. Run them only on Medora, Talon, or an authorized remote desktop with the molecular extra installed.

Build artifacts (sdist + wheel)

conda run -n autogen python -m build
python scripts/validate_clean_install.py dist/autogen_wick-*.whl

Outputs go into dist/.

Next: see testing.md and usage.md.