The Spack package management system is increasingly used by HPC administrators, and specifically addresses some of the issues that users encounter when building software that links against GROMACS. It provides good awareness of multiple compilers, system-provided MPI libraries, and cross-compiling in Cray environments. It can direct CMake driven software builds in concert with the Python build/packaging system, so it can easily manage mutually compatible MPI-enabled GROMACS, gmxapi, mpi4py, and other libraries that will be dynamically loaded in the same Python interpreter.
package.py has been maintained outside of the GROMACS project for a while, but users and HPC administrators could be better served if one were maintained and tested within the GROMACS project, either as an alternate or upstream source. Moreover, we may find that users of gmxapi or other GROMACS extension code would be better or more easily served by the addition of a Spack-based installation option.