Welcome to mosdef_cp2k_writer’s documentation!¶
Overview¶
mosdef_cp2k_writer is designed to be a simple way to programatically work with CP2K (https://www.cp2k.org/) input files. It does not interact directly with any of the CP2K source code, instead working solely with a lightweight simulation input object. This object writes the input file to text and tracks changes to input parameters. In this way, all changes to variables along the course of the simulation can be recorded (e.g. when switching from an equilibration period to production period), enhancing reproducibility. For all supported input parameters, we have also implemented type-checking. Currently, not all CP2K input sections have been added. We hope to support more input sections in the future.