Feature #3177

Task #2045: API design and language bindings

Feature #2896: Python packaging

Spack package management support

Added by Eric Irrgang over 1 year ago. Updated over 1 year ago.

build system
Target version:


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.

A Spack 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.

Related issues

Related to GROMACS - Feature #2961: How should Python package find GROMACS resources under various circumstances?New
Related to GROMACS - Feature #3395: Consider scripted composition of DockerfilesFeedback wanted


#1 Updated by Eric Irrgang over 1 year ago

  • Related to Feature #2961: How should Python package find GROMACS resources under various circumstances? added

#2 Updated by Erik Lindahl over 1 year ago

As long as we have a volunteer maintainer it sounds great. But we do need someone who will check it regularly to avoid this too ending up on Paul's list ;-)

#3 Updated by Christoph Junghans over 1 year ago

I bumped the version of said spackage in past a couple of times and added features as requested, seems pretty low overhead.

#4 Updated by Eric Irrgang about 1 year ago

  • Related to Feature #3395: Consider scripted composition of Dockerfiles added

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