GNU bug report logs - #40691
[PATCH 0/1] gnu: Add gromacs.

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From: Vincent Legoll <vincent.legoll <at> gmail.com>
To: Ludovic Courtès <ludo <at> gnu.org>
Cc: 40691 <at> debbugs.gnu.org
Subject: [bug#40691] [PATCH v6 0/3] gnu: Add gromacs, tng & lmfit.
Date: Mon, 4 May 2020 00:31:34 +0200

Hello Ludo,

I removed the leftover scm code that was duplicating what is now
in the patch, and added a patch header explaining what's going on.

>> Vmd_molfile source is behind a registration-only web form, I'm
>> not going there.
> 
> Sounds reasonable: the headers say it’s part of Gromacs, and it’s
> definitely free software, so it’s OK to keep it here.

Added comment.

>> Thread_mpi looks like it is made to be bundled like that, and
>> is part of the parallelizing of gromacs which is above my
>> level of understanding (I'm only trying to package it, I'm not
>> a user). More info here:
> 
> Sounds good.  Perhaps a comment in the code to state that would be
> welcome, for our future selves.

Added comment.

Put tng & gromacs in chemistry.scm, in fact gromacs sci domain is
chemistry, even if also used in bioinfo. Added more comments for
patch & still bundled 3rdparties.

Moved lmfit to algebra.scm, shortened synopsis.

I think I fixed all review comments.

Thanks, patches follow.

-- 
Vincent Legoll

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