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[CI] GROMACS installation uninstalls mdanalysis #252
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Trying to find the problem in a local environment and running micromamba install --no-allow-uninstall -c conda-forge -c bioconda 'gromacs==2021.1' pocl There's now an incompatibility:
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will keep mdanalysis and just downgrade hdf5 and libxml2 so I need to pin mdanalysis. |
... no idea how to tell anaconda to keep mdanalysis so we'll just add it to the GROMACS installation line. This seems to be a problem with gromacs packages on bioconda (up to gromacs 2021, 2021.1 nompi_h2eb4de6_102 bioconda). For gromacs>=2022 (on conda-forge, 2022 nompi_habda4e6_101 conda-forge) there don't seem to be problems:
installs everything. Thus, once we drop tests for GROMACS < 2022, we can
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For GROMACS > 2018, our CI µmamba uninstall MDAnalysis (currently 2.5.0) which leads to failing tests.
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