gpyumd is a Python3 interface for GPUMD. It helps users generate input and process output files based on the details provided by the GPUMD documentation. It currently supports up to GPUMD-v3.3.1 and only the gpumd executable. Future plans include adding support for the nep executable.
Note: This code extends that in the thermo package, but has functionality focused specifically on GPUMD.
The documentation for each of the modules, along with several examples, can be found here: