[Bug 464424] Review Request: GROMACS - a Molecular Dynamics package

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https://bugzilla.redhat.com/show_bug.cgi?id=464424


Dominik 'Rathann' Mierzejewski <rpm@xxxxxxxxxxxxxx> changed:

           What    |Removed                     |Added
----------------------------------------------------------------------------
              Alias|GROMACS                     |




--- Comment #9 from Dominik 'Rathann' Mierzejewski <rpm@xxxxxxxxxxxxxx>  2008-09-30 19:09:24 EDT ---
(In reply to comment #8)
> (In reply to comment #7)
> > Full review below. OK'd items omitted.
> > 
> > - MUST: rpmlint must be run on every package. The output should be posted in
> > the review.
> > NEEDSFIX
> 
> Fixed. Now rpmlint output is:
> 
> gromacs.x86_64: W: no-documentation
> gromacs-bash.x86_64: W: no-documentation
> gromacs-bash.x86_64: W: non-conffile-in-etc /etc/bash_completion.d/gromacs

Mark as %config, please, and use %{_sysconfdir} instead of /etc.

> gromacs-devel.x86_64: W: no-documentation
> gromacs-libs.x86_64: W: no-documentation
> gromacs-mpi.x86_64: W: no-documentation
> gromacs-mpi-devel.x86_64: W: no-documentation
> gromacs-mpi-libs.x86_64: W: no-documentation
> gromacs-mpi-libs.x86_64: E: postun-without-ldconfig
> /usr/lib64/libmd_mpi_d.so.4.0.0
> gromacs-mpi-libs.x86_64: E: postun-without-ldconfig
> /usr/lib64/libmd_mpi.so.4.0.0
> gromacs-mpi-libs.x86_64: E: postun-without-ldconfig
> /usr/lib64/libgmx_mpi.so.4.0.0
> gromacs-mpi-libs.x86_64: E: postun-without-ldconfig
> /usr/lib64/libgmx_mpi_d.so.4.0.0
> gromacs-mpi-libs.x86_64: E: non-empty-%postun /sbin/ldconfig
> gromacs-zsh.x86_64: W: no-documentation
> 11 packages and 1 specfiles checked; 5 errors, 9 warnings.
> 
> gromacs-mpi-libs *does* run ldconfig in post and postun. 
> Is this a bug in rpmbuild / rpmlint??

Could be, but if you separate them with an empty line it stops complaining.
Also please remove all
#######################################
such
# Files section
and such lines. Do they serve any useful purpose?

There's still some trailing whitespace, please get rid of it.

> > - MUST: The package must meet the Packaging Guidelines.
> > NEEDSFIX
[...]
> > autoreconf
> > 
> > Is it necessary? Calling autoreconf makes the build fail on rawhide/i386.
> > If you remove that, remove BR: autoconf/automake, too.
> 
> Yes, since the configure script distributed with GROMACS is so old that it
> uses rpath. Works fine on F9 and RHEL5.

You still need to make it build on F-10. There are other ways of avoiding
rpaths that don't involve re-running autoconf. See
https://fedoraproject.org/wiki/Packaging/Guidelines#Removing_Rpath. In fact,
adding those two sed lines mentioned there before each make call in %build
seems to solve the problem without rebuilding configure. If you insist on
rebuilding it, then at least add BR: libtool and run "autoreconf -f -i -I .".
That solves the problem as well. Of course, I prefer the solution which doesn't
involve running autoreconf.

One more thing:
error: %patch without corresponding "Patch:" tag

Use %patch0. New rpm is more picky.

[...]
> Made packages gromacs-bash, -zsh and -csh.

I still think bash-completion-gromacs is a better name for the package, but I
won't insist on it.

There is another problem, however, with the -common package.
%{_bindir}/GMXRC.csh
%{_bindir}/GMXRC.zsh

These scripts drag /bin/csh and /bin/zsh dependencies into -common. If
(t)csh/zsh are not necessary to run gromacs, then please put the scripts in
-csh and -zsh packages and update their summaries/descriptions.

%{_datadir}/gromacs/tutor/gmxdemo/demo
%{_datadir}/gromacs/tutor/gmxdemo/demo_d

These two scripts drag /bin/csh dependency into -common as well. If they aren't
necessary to run gromacs, the please remove the #!/bin/csh lines from them.

[...]
> > Please ask upstream to add appropriate license headers to these files.
> 
> Filed upstream bug, http://bugzilla.gromacs.org/show_bug.cgi?id=217 .

Thanks.

> Disabling assembly hurt the speed of GROMACS *a lot*. People would probably
> still end up compiling locally GROMACS if the instructions were disabled.
> 
> Also, I think GROMACS handles this automatically: when I run it on an x86_64
> it reports
> 
> Configuring nonbonded kernels...
> Testing x86_64 SSE support... present.
> 
> so I think there should be no problems.

OK. If you say there's runtime CPU capabilities detection and that it will run
on a machine without SSE and 3DNow! then I'll take your word for it. I can't
find any information on that on GROMACS website though, so I'd feel more
comfortable if you could confirm it with upstream.

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