gmxapi: A GROMACS-native Python interface for molecular dynamics with ensemble and plugin support
Fig 3
Schematics for gmxapi operations.
As shown in panel (A), gmxapi operations have well defined inputs and outputs. These can operate on arrays of inputs and also include support for legacy GROMACS operations by wrapping the command-line toolset, as shown in panel (B). As shown in panel (C), the decorator @function_wrapper allows arbitrary user code to be transformed into a gmxapi operation.