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[bug#40691,0/1] gnu: Add gromacs.

Message ID b248e42f-39a6-1863-f35c-5b7027dd3974@gmail.com
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Vincent Legoll April 17, 2020, 10:22 p.m. UTC 
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)

Comments

Vincent Legoll April 17, 2020, 10:48 p.m. UTC | #1 
And now I see I've copy/pasted the fftwf input when
I probably should have put one of the other fftws...

WDYT ?
Ludovic Courtès April 19, 2020, 10:19 p.m. UTC | #2 
Hi Vincent,

Vincent Legoll <vincent.legoll@gmail.com> skribis:

> following this is a patch to add gromacs.
>
> Description & synopsis taken from nix (hello Tobias)

Heheh.  :-)

> Not sure if we want more cmake flags.

Could you add a comment explaining the reason for this flag?

> 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

Perhaps add ‘graphviz’ as a native input?

> -- 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)

Oh, looks like it’s looking at argv[0] and the script is wrapped.  :-/
Can you somehow for CMake to think it’s fine, either with a flag or by
skipping the relevant check in ‘CMakeLists.txt’?

Thanks,
Ludo’.
Vincent Legoll May 5, 2020, 9:27 p.m. UTC | #3 
Hello,

the first hunk the the gromacs patch has been merged, and they are
interested in the remaining bits, I'll work with them to that end,
and update guix package accordingly.

https://gitlab.com/gromacs/gromacs/-/merge_requests/153