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

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Tue Oct 7 08:19:19 UTC 2008


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





--- Comment #40 from Jussi Lehtola <jussi.lehtola at iki.fi>  2008-10-07 04:19:17 EDT ---
(In reply to comment #39)
> Is it possible to add /usr/libexec/gromacs-4.0 directory to PATH somehow by
> rpm?
> 
> For example by adding /etc/profile.d/gromacs4.sh file:
> 
> export PATH=$PATH:/usr/libexec/gromacs-4.0

I see you aren't familiar with the module system. (BTW, I'm a bit surprised how
long it's taken for it to be used in Fedora since it's been standard on HPCs
for years..)

Type:

$ module load gromacs-4.0

and the paths are automatically added. (PATH, LD_LIBRARY_PATH, MANPATH, GMXLIB
and so on.) Then you can run GROMACS as normal.

In fact, I'll rename the module as gromacs, which is a better choice: when 4.1
comes out the users wouldn't have to bother about changing their scripts. The
module for GROMACS 3.x series is then gromacs3.

Updated spec & srpm:
http://theory.physics.helsinki.fi/~jzlehtol/rpms/gromacs.spec
http://theory.physics.helsinki.fi/~jzlehtol/rpms/gromacs-4.0-0.13.rc3.fc9.src.rpm

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