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Published 20 hours ago • verified publisher icon easybuilders

update GAMESS-US easyblock for newer versions

Open sassy-crick opened this issue 3 years ago • 4 comments
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(created using eb --new-pr)

sassy-crick avatar Sep 22 '22 13:09 sassy-crick

This is a working EasyBlock for recent releases of GAMESS-US releases. The idea is instead of doing the question-and-answer bit, simply provide a install.info, which is the result of the Q&A session anyway. I tried to build GAMESS-US in such a way where I know it is working on a cluster using sockets. Using mpi should work as well but I did not test that. I have tried to include other features like OpenMP which works, but I have not really done any work with for example libxc. I only tried that briefly using the EB libxc but that did not pan out during the build step so I left it out. I done some bug-catching for mkl as the older compall scripts don't have the oneapi feature. There is probably room for improving my Python, no doubt, and also room to add more to it. I fixed setting the maximum number of cores/nodes for ddikick.x so it can be set in the EasyConfig file, where OpenMPI can be turned off as well so required. Nice to have:

  • get libxc working
  • get OpenBLAS-64 working
  • CUDA?
  • change to use make instead of the compall script?

sassy-crick avatar Sep 22 '22 13:09 sassy-crick

Have a look at ./bin/create-install-info.py --help within the GAMESS directory. We use for our internal continuous integration.

saromleang avatar Sep 22 '22 15:09 saromleang

Have a look at ./bin/create-install-info.py --help within the GAMESS directory. We use for our internal continuous integration.

@saromleang Thanks for pointing that out to us! That looks promising. Just to confirm: any changes to the ''install.info'' script will be taken care of by running that command.So if a new field is added, the script will be automatically updated. Is that correct?

sassy-crick avatar Sep 26 '22 10:09 sassy-crick

Have a look at ./bin/create-install-info.py --help within the GAMESS directory. We use for our internal continuous integration.

@saromleang Thanks for pointing that out to us! That looks promising. Just to confirm: any changes to the ''install.info'' script will be taken care of by running that command.So if a new field is added, the script will be automatically updated. Is that correct?

Yes, we have a document template for install.info that is leverage by ./bin/create-install-info.py that keeps up with any changes to fields in install.info. Just be aware that ./bin/create-install-info.py does not handle all targets (e.g., hpe-cray-ex). But the most common target linux64 should be fully support along with build options under linux64.

saromleang avatar Sep 28 '22 08:09 saromleang

@sassy-crick ping on this one...

akesandgren avatar Sep 11 '23 10:09 akesandgren

@sassy-crick your commits are now part of https://github.com/easybuilders/easybuild-easyblocks/pull/3047 where we are continuing this PR.

Closing as superseded by https://github.com/easybuilders/easybuild-easyblocks/pull/3047

lexming avatar Dec 14 '23 11:12 lexming