[Scitech] Re: Gromacs bump

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On 2/4/21 6:54 AM, Christoph Junghans wrote:

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?



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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