Confinement Analyzer

This is the GitHub repository containing the CONAN program developed by Prof. Kirchner's group at the University of Bonn.

Installation

For regular use

To install the package for regular use:

pip install .

For development use

To install the development package

pip install -e '.[dev]'.

After installing the package, set the pre-commit hooks with the following command

pre-commit install

This ensures that the code is formatted according to the PEP 8 guidelines.

You can test your current code with

 pre-commit run --all-files

Usage

After installing the package, conan is available via the command line:

CONAN

Documentation

Read the manual at read-the-docs, or generate the documentation locally with:

tox -e docs

The built documentation can be found here: docs/build/html/index.html.

Citations

Please cite the publication, if you use the program in your research.

https://pubs.acs.org/doi/10.1021/acs.jcim.3c01075
https://doi.org/10.1021/acs.jpcb.3c08493