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Subject: |
[PATCH 0/1] gnu: Add gromacs. |
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Date: |
Sat, 18 Apr 2020 00:22:54 +0200 |
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User-agent: |
Mozilla/5.0 (X11; Linux x86_64; rv:68.0) Gecko/20100101 Thunderbird/68.7.0 |
Hello,
following this is a patch to add gromacs.
Description & synopsis taken from nix (hello Tobias)
Linted, indent-code.el passed, and built OK with 2 rounds.
Not sure if we want more cmake flags.
problems reported by cmake:
-- Found Doxygen:
/gnu/store/k6albjaxkybsgshqyw6g44f5hz75l7q6-doxygen-1.8.15/bin/doxygen
(found version "1.8.15") found components: doxygen missing components: dot
-- Could NOT find Sphinx: Found unsuitable version "-real 2.3.1", but
required is at least "1.6.1" (found
/gnu/store/anyhb84x3mvyp11sbhmdnicbsa42m3x0-python-sphinx-2.3.1/bin/sphinx-build)
--
Vincent Legoll
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--- Begin Message ---
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Subject: |
Re: [bug#40691] [PATCH v6 0/3] gnu: Add gromacs, tng & lmfit. |
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Date: |
Mon, 04 May 2020 10:40:33 +0200 |
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User-agent: |
Gnus/5.13 (Gnus v5.13) Emacs/26.3 (gnu/linux) |
Hi Vincent,
Vincent Legoll <address@hidden> skribis:
>>> 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 a lot, applied! (Will push shortly.)
Ludo’.
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