refactor GAMESS-US easyblock to directly write install.info (v2)

[lexming]

trafficstars

Follow-up of https://github.com/easybuilders/easybuild-easyblocks/pull/2791

Main changes:

• remove QA, instead configure installation by directly writing the install.info file
• update configuration options and supported dependencies from version 2020xxxx to 2023xxxx
• run all tests for non-MPI builds in serial
• run tests for MPI builds in parallel with the same parallelization of the install and exclude those tests known to only work in serial

[lexming]

Tests Reports

I made 2 configurations complementing each other to cover as many options as possible with the least amount of tests:

1. MPI build with foss stack
2. Non-MPI build with intel stack

v20230930-R2

• MPI target (ddi_comm=mpi): GNU compilers + OpenBLAS and OpenMPI
  • Intel broadwell (AVX2): https://github.com/easybuilders/easybuild-easyconfigs/pull/19310#issuecomment-1860915239
  • Intel skylake (AVX512): https://github.com/easybuilders/easybuild-easyconfigs/pull/19310#issuecomment-1860796615
• Sockets target (ddi_comm=socket): Intel compilers + MKL and OpenMP
  • Intel broadwell (AVX2): https://github.com/easybuilders/easybuild-easyconfigs/pull/19452#issuecomment-1866070301
  • Intel skylake (AVX512): https://github.com/easybuilders/easybuild-easyconfigs/pull/19452#issuecomment-1865928668

v20220930-R2

• MPI target (ddi_comm=mpi): GNU compilers + OpenBLAS and OpenMPI
  • Intel broadwell (AVX2): https://github.com/easybuilders/easybuild-easyconfigs/pull/19310#issuecomment-1860915239
  • Intel skylake (AVX512): https://github.com/easybuilders/easybuild-easyconfigs/pull/19310#issuecomment-1860796615

[lexming]

Following the discussion in our last conf call I updated the code executing the tests to run all tests in serial for non-MPI builds of GAMESS-US. No further changes for the tests of MPI builds, those must be run in parallel (rungms does not allow to run in a single core in mpi mode) and we filter out those tests known to not be compatible with a parallel run.

[lexming]

Tests Reports

I made 2 configurations complementing each other to cover as many options as possible with the least amount of tests:

1. MPI build with foss stack
2. Non-MPI build with intel stack

v20230930-R2

• MPI target (ddi_comm=mpi): GNU compilers + OpenBLAS and OpenMPI
  • Intel broadwell (AVX2): https://github.com/easybuilders/easybuild-easyconfigs/pull/19310#issuecomment-1925410576
  • Intel skylake (AVX512): https://github.com/easybuilders/easybuild-easyconfigs/pull/19310#issuecomment-1925410609
• Sockets target (ddi_comm=socket): Intel compilers + MKL and OpenMP
  • Intel broadwell (AVX2): https://github.com/easybuilders/easybuild-easyconfigs/pull/19452#issuecomment-1925397544
  • Intel skylake (AVX512): https://github.com/easybuilders/easybuild-easyconfigs/pull/19452#issuecomment-1925397099

v20220930-R2

• MPI target (ddi_comm=mpi): GNU compilers + OpenBLAS and OpenMPI
  • Intel broadwell (AVX2): https://github.com/easybuilders/easybuild-easyconfigs/pull/19310#issuecomment-1925410576
  • Intel skylake (AVX512): https://github.com/easybuilders/easybuild-easyconfigs/pull/19310#issuecomment-1925410609

[lexming]

Latest test reports

v20230930-R2

• MPI target (ddi_comm=mpi): GNU compilers + OpenBLAS and OpenMPI
  • https://github.com/easybuilders/easybuild-easyconfigs/pull/19310#issuecomment-2100044752
• Sockets target (ddi_comm=socket): Intel compilers + MKL and OpenMP
  • https://github.com/easybuilders/easybuild-easyconfigs/pull/19452#issuecomment-2100690727

v20220930-R2

• MPI target (ddi_comm=mpi): GNU compilers + OpenBLAS and OpenMPI
  • https://github.com/easybuilders/easybuild-easyconfigs/pull/19310#issuecomment-2100044752
• Sockets target (ddi_comm=socket): Intel compilers + MKL and OpenMP
  • https://github.com/easybuilders/easybuild-easyconfigs/pull/19452#issuecomment-2100690727

[branfosj]

Going in, thanks @lexming!