numkit – a first aid kit of numerical helpers

Date:March 13, 2023

numkit contains numerical helper functions and classes that have been proven to be useful for analysis of molecular dynamics simulation. The package used to be part of GromacsWrapper.

numkit consists of a collection of functions and classes built on top of NumPy and SciPy to aid the numerical analysis of data. It is geared towards the use of data coming from molecular simulations, namely time series. It is used in gromacs.formats.XVG.

Please note that these functions are provided “as is” and no guarantee is given that they are accurate or free from error. Bug reports and test cases are very welcome. Please submit them through the Github Issue Tracker.

See also

Core functionality is based on SciPy (scipy module). For more general time series analysis see pandas.

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