[gmx-developers] developer telco later today

Eric Irrgang ericirrgang at gmail.com
Wed Feb 10 16:47:06 CET 2021

Hi Devs,

The main thing I want to sync on is MPI-related build system infrastructure.

In addition to a couple of linking errors reported in the GitLab issue tracker, Spack maintainers needed to use the non-normative (since #3671) toolchain hinting scheme to get the libgmxapi target to link properly: https://github.com/spack/spack/pull/21473#discussion_r570391870

I think I have a resolution for `release-2021` and I started work on updating `GmxManageMPI.cmake` to use the `MPI::CXX` target from `FindMPI.cmake` in future releases. 

In somewhat related news, we found out last week that the Spack and BioConda recipes for GROMACS do not allow client software to be built (or at least not as easily as we thought). Work is underway, but two points to follow up on are (1) the embedded toolchain info installed with GROMACS (potentially incorrect and/or inadequate), and (2) the rigidity of the CMakeToolchains requirement imposed on the gmxapi Python package.

I just want to check to see who else is looking into these.

Relevant issues

* https://gitlab.com/gromacs/gromacs/-/issues/3896
* https://gitlab.com/gromacs/gromacs/-/issues/3882
* https://gitlab.com/gromacs/gromacs/-/issues/3777
* https://gitlab.com/gromacs/gromacs/-/issues/3776
* https://gitlab.com/gromacs/gromacs/-/issues/3672
* https://gitlab.com/gromacs/gromacs/-/issues/3279
* https://gitlab.com/gromacs/gromacs/-/issues/3177


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