[Scitech] Re: Gromacs bump
On Wed, Feb 3, 2021 at 11:07 PM Benson Muite <benson_muite(a)emailplus.org> wrote:
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?
I have been talking to the gromacs devs and follow a couple of open
issues on their gitlab to be in the loop on the timeline for feature
to be back.
Debian moved to 2020 a while back, not sure if they were aware of the
missing features.
I think there is no point in keeping v2020 around if we package v2021,
so two versions max I guess.
Christoph
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Christoph Junghans
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