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[bug#40691,v6,0/3] gnu: Add gromacs, tng & lmfit.

Message ID aacb9fad-5901-7907-92f6-e5bcef2b7248@gmail.com
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Vincent Legoll May 3, 2020, 10:31 p.m. UTC 
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.

Comments

Ludovic Courtès May 4, 2020, 8:40 a.m. UTC | #1 
Hi Vincent,

Vincent Legoll <vincent.legoll@gmail.com> 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’.