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

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





--- Comment #10 from Jussi Lehtola <jussi.lehtola at iki.fi>  2008-09-30 20:45:47 EDT ---
(In reply to comment #9)
> > 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.

I tried this before, but it didn't work. Seems to work now. Good.

Still couldn't get rid of the ldconfig errors.

gromacs.x86_64: W: no-documentation
gromacs-bash.x86_64: W: no-documentation
gromacs-bash.x86_64: W: conffile-without-noreplace-flag
/etc/bash_completion.d/gromacs
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-tutor.x86_64: W: no-documentation
gromacs-zsh.x86_64: W: no-documentation
12 packages and 1 specfiles checked; 5 errors, 10 warnings.


> > 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.

I can't find any packages beginning with bash-completion in Fedora 9 repos.
IMHO it's better to keep the same base name.

> %{_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.

Branched to -tutor package.

> 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.

Made a question about it to the mailing list.

http://theory.physics.helsinki.fi/~jzlehtol/rpms/gromacs.spec
http://theory.physics.helsinki.fi/~jzlehtol/rpms/gromacs-4.0-5.rc2.fc9.src.rpm

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