On 2/4/21 6:54 AM, Christoph Junghans wrote: > Hi, > > I was holding back on packaging gromacs 2020 as it missed some essential > features, e.g. tabulated interactions, but now as gromacs 2021 is out > and the features are still missing, I am wondering if it is still > reasonable to hold back. The features are promised from gromacs 2022. > > As many users still need the legacy features, I was thinking to fork > gromacs-2019 into a separate package, called "gromacs2019" or something, > and bump the normal gromacs package to v2021. Or do you guys have a > better idea? > > Cheers, > > Christoph > Maybe worth reaching out to GROMACS developers and perhaps also checking packaging for Debian/Ubuntu. That being said, performance gains from compiling GROMACS from source may be helpful. Would there then be 2 or 3 GROMACS versions available for Fedora, 2021, 2020 and 2019? Would Flatpaks/Appimages be better for typical usecases?

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