Fun with Response Functions in the Algebraic Diagrammatic Construction Framework.
You can install responsefun with Conda using the conda-forge channel:
conda install responsefun -c conda-forgeA suitable conda environment for development can be created from the ci_env.yml file.
After cloning the repository and navigating to the responsefun directory, the responsefun python package can be installed with the following command:
pip install -e .
Tests can be run with pytest responsefun, or pytest --pyargs responsefun if the package is installed.
To exclude the slowest test, run pytest -m "not slow" responsefun.
Code style is enforced through black (formatting), isort (sorting import statements), and ruff (linting).
If you use responsefun, please cite our article in JCTC.
Copyright (c) 2023, The responsefun Developers
Project based on the Computational Molecular Science Python Cookiecutter version 1.0.