numkit is a small collection of numerical helper functions and classes ("numerical first aid kit") that have been useful for GromacsWrapper and related projects.
Originally, numkit was part of GromacsWrapper but was split off into its own small package in version 0.7.0 of GromacsWrapper.
Install with pip from PyPi with
pip install numkit
or with conda from the conda-forge channel
conda install -c conda-forge numkit
The source code is available under the BSD 3-clause license (see file LICENSE) from GitHub in the repository https://github.com/Becksteinlab/numkit
git clone https://github.com/Becksteinlab/numkit
Python 3 support for releases 3.9 - 3.12 is tested on Linux, macOS, and Windows.
(Python 2.7 and older version of Python 3 were supported up to release 1.2.3.)
Contributions are very welcome in all forms, especially through issue reports and pull requests.
If you don't get an answer within 2 days, ping @orbeckst to send a
notification.