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Release v2.10.1

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@github-actions github-actions released this 17 Sep 00:32
· 101 commits to main since this release

Fixed

  • Asking for pme: gpu or update: gpu in mdrun_options stopped the
    build at its first minimization.
    The same options go to every mdrun,
    and GROMACS refuses both tasks on a GPU without a dynamical integrator.
    For minimization stages they now become auto, and so does bonded, which
    hasn't been checked with a minimizer. Dynamics gets the options unchanged.

  • The parameterization summary undercounted and named the wrong place.
    It was printed before the symmetry-, chain- and second-shell-derived
    templates were built, so a run that reused 29 templates reported 11. It
    also always named ~/.htpolynet, even when HTPOLYNET_CACHE pointed
    elsewhere. It now comes after every template exists, reports "N of M
    reused", and names the library and cache actually searched.

Changed

  • The "percolation not assessed" message says when it means "cannot
    assess".
    It read as though the outcome were always the correct answer
    for a linear polymer, with the multi-residue crosslinker case as an aside.
    For example 2 that aside is the actual situation: bis-GMA crosslinks
    through junctions a residue-level count cannot see. Noticed by a sweep of
    the shipped examples.