SuSE 10.3 workstation image

It is time to produce a spec for the next generation of the workstation image. This is to be based on SuSE 10.3 as 11.0 is too new for compiler support. We also considered Ubuntu, but the autoinstall tools for it are not yet good enough.

Supported packages

• Gaussian 03 (64-bit only, access control list)
• Mathematica 6.0.3
• environment modules

Compilers

• Intel 10.0 and up
• Portland
• NAG
• Pathscale
• g95 0.91 (March 2008)
• gcc/gfortran 4.2 (part of the OS)

Desktops

• GNOME

Editors

• (g)vim
• emacs
• xemacs

Maths libraries

• Intel MKL 10.0 and up
• ACML 4.0
• FFTW3 (untuned, part of SuSE)

MPI libraries

• OpenMPI

Plotting

• gnuplot (4.2.2 or newer, not the 4.2.0 that comes with SuSE 10.3. Apparently there's some annoying bug in earlier ones)

Python modules

• Gary Strangman's python modules
• matplotlib
• numpy
• python-gtk-devel
• Numeric (only because it comes with the OS so it's no effort)

Visualisation

• gOpenMol 3.0
• Molden, probably 4.6

Utilities

• nfswatch (This is for the COs)

Installed but not supported

• ical (a very old calendar package)
• Dalton (We're prepared to install the binary we have currently got, which we built on Debian several years ago and which has a 2Gb file size limit. If people want a modern binary then this is serious work- I have already spent some time on this and totally failed to come up with a version that passes the test suite)

Databases

• Cambridge Structural Database

Desktops

• KDE
• fvwm

Maths libraries

• ATLAS (I am prepared to install the precompiled ATLAS package but cannot tune it for every machine as there is too much variety)
• NAG maths library (as we have a site licence it seems we might as well install it. However it's a low priority and could get dropped if we are short on time, hence not officially supported)

Packages proposed for dropping

• GAMESS-US (We currently only provide source anyway, and it's very old)
• GAMESS-UK (We currently only provide source anyway, and it's very old)
• Javaview (some sort of Mathematica addon of which I have few details. Suspect it was accidentally dropped in 10.2 anyway)

Compilers

• Intel ifort and icc versions 9.0 and 9.1

Maths libraries

• Intel MKL 7.2.1 and 9.1

MPI libraries

• LAM MPI

Python

• Biopython (on the grounds that only one person ever asked for it and they have left)

Utilities

• g3data

Visualisation

• Molmol (this is so old it's difficult to compile on modern Linux- do any of you still use it?)