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

[Robert McGibbon]

Apologies for the typo: "in saying that expect" -> "in saying that *we*
expect"

-Robert

On Fri, Oct 16, 2015 at 1:43 AM, Robert McGibbon <rmcgibbo at gmail.com> wrote:

> 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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