Test Python packages against MPI-enabled GROMACS
Improve testing coverage of installed libgromacs build configurations and client configuration infrastructure.
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Identify or establish CI job artifacts for MPI-enabled GROMACS installations. -
Build and test gmxapi Python package against MPI-enabled GROMACS installation.
Also, we can probably make the testing matrix more sparse.
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separate the build, non-mpi test, and mpi test sections of the CI scripts. -
use sparser matrix of [GROMACS DD flavor, Python version, gmxapi launch style]
See also #3086 (closed)
Edited by M. Eric Irrgang