gpyumd

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.

Documentation

The documentation for each of the modules, along with several examples, can be found here:

https://gpyumd.readthedocs.io/