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gamess_us.py easyblock does not work for latest version of GAMESS

Open antoant1 opened this issue 4 years ago • 0 comments
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So I tried to install the latest version of GAMESS-US by creating a new easyconfig using the foss-2020b toolchain and failed. I figured out that there are a few problems some of which are with the easyblock for GAMESS-US.

  1. The config script for GAMESS-US has changed so the qa dictionary in the configure_step of the easyblock needs to be updated to include the new questions and answers
  2. The tests for the latest version are 48 not 47. The test_step of the easyblock has the number of tests hard coded to 47. The ideal solution would be to detect the number of tests from the number of input files (exam*.inp)
  3. The config script for GAMESS-US has changed and it now expects the location of the OpenBLAS ton include the /lib at the end. This can be fixed with a patch that will change the config script or with an addition to the qa dictionary of the configure_step of the easyblock.
  4. One of the new questions in the config script was for enabling OpenMP. If the choice was no then you get linker errors because OpenBLAS is compiled with OpenMP. This seems to be hard coded in the OpenBLAS easyblock and we are wondering if that is correct because it does not seem to be documented anywhere.
  5. Because some of the answers to the config script are hard coded into the qa dictionary it makes it harder to enable some features. This should probably be provided in the easyconfig file (ex. Do you want to try LIBCCHEM? (yes/no): ": 'no')

I have not used github before so submitting the changes myself might take some time that is why I am opening this issue.

antoant1 avatar Jun 24 '21 16:06 antoant1