[gmx-developers] MDAnalysis' libxdrfile2 vs. GROMACS' xdrfile

[Robert McGibbon]

Hi,

On Fri, Oct 16, 2015 at 1:30 AM, David van der Spoel <spoel at xray.bmc.uu.se>
wrote:

Isn't all of this becoming obsolete due to the tng library?
>
>
I think I speak for the developers who are supporting and
maintaining analysis packages that read xtc files in saying that expect to
be maintaining xtx-related code for a good long time to come.

The gromacs-hosted repositories provide the natural place for us to
contribute any bug fixes (the patches I mentioned earlier in the thread) or
improvement (e.g. as mentioned by Dominik) back upstream to the community.
OTOH, I understand if the gromacs core devs are tired of dealing with this
code, since it is a little obsolete now.

-Robert




>> Mark
>>
>> On Wed, Oct 14, 2015 at 2:51 PM Dominik 'Rathann' Mierzejewski
>> <dominik at greysector.net <mailto:dominik at greysector.net>> wrote:
>>
>>     On Tuesday, 12 May 2015 at 10:19, David van der Spoel wrote:
>>      > On 2015-05-12 08:27, Roland Schulz wrote:
>>      > >Should we add xdrfile to gerrit so that we can easily accepts
>>     patches
>>      > >our standard way?
>>      > Would be great if it is not too much work...
>>
>>     Sorry to revive an old thread, but it looks like there was no
>>     conclusion. Where is the source code for xdrfile located? I can find
>> no
>>     other location than
>>     http://www.gromacs.org/Developer_Zone/Programming_Guide/XTC_Library
>>     which links to ftp://ftp.gromacs.org/pub/contrib/xdrfile-1.1.4.tar.gz
>>
>>     In the meantime, there is ongoing work to rewrite xdrfile by
>> MDAnalysis:
>>     https://github.com/MDAnalysis/mdanalysis/issues/419
>>
>>     I mentioned this thread there. Could you guys join efforts to avoid
>>     duplication of work?
>>
>>     Regards,
>>     Dominik (still working on packaging MDAnalysis for Fedora)
>>     --
>>     Fedora http://fedoraproject.org/wiki/User:Rathann
>>     RPMFusion http://rpmfusion.org
>>     "Faith manages."
>>              -- Delenn to Lennier in Babylon 5:"Confessions and
>>     Lamentations"
>>     --
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>>
>
> --
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205.
> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
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