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GAMESS issue tracking
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Portable binary of GAMESS #68

Open aizvorski opened 1 year ago

aizvorski commented 1 year ago

I recently started using GAMESS. The initial compilation was not too much trouble but I noticed that the compiled version wouldn't run as-is on different linux machines, even ones with very similar OS versions, due to linking / dynamic library issues. I'm interested in making a portable linux binary distribution of GAMESS to make it easier for folks to get started and also to avoid having to recompile on different machines. This can be compiled using (for example) Holy Build Box or a similar portable method for most linux distros.

Has someone done this before? Is there already a method to make portable binary distributions of GAMESS?

If not, would there be interest in making an official binary linux distribution? (I think because of the license these would have to be distributed via the official webpage). I would be happy to set up a script and a standard environment (docker image or similar) for the build.

For something like this, there is some questions about which particular set of options to use for the compilation. At a glance, the Intel MKL license doesn't conflict with the GAMESS license, so it should be okay to distribute a GAMESS binary statically linked with MKL. We could ask Intel for a clarification on that. If not, we could distribute a statically linked OpenBLAS (under MPL license). I would also suggest not including MPI (just use "serial" for running on a single node) since MPI libraries can be very specific for each cluster; but including OpenMP (for running on single machines with many cores).

saromleang commented 1 year ago

We would be open to looking into providing a Linux binary of GAMESS.

Please email the scripts that would produce such a software artifact to gamess@iastate.edu

aizvorski commented 1 year ago

@saromleang Thanks! I packaged up some scripts and sent you an email.

samcom12 commented 3 months ago

@aizvorski

Can you share GAMESS scripts to me?

mail id - samirs@cdac.in

aizvorski commented 3 months ago

@samcom12 Sure, I put the build scripts and a readme here: https://github.com/aizvorski/gamess-build-manylinux

Let me know if that works for you. I've used the binaries I built that way on Ubuntu 18, 20 and 22