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

[lexming]

Follow-up of #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

Fixes easybuilders/easybuild-easyconfigs#19791 (commit 1bfd253)

[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): {chem,numlib}[GCC/11.3.0,gompi/2022a] GAMESS-US v20230930-R2 and v20220930-R2, OpenBLAS v0.3.20 w/ int8 easybuild-easyconfigs#19310 (comment)
  • Intel skylake (AVX512): {chem,numlib}[GCC/11.3.0,gompi/2022a] GAMESS-US v20230930-R2 and v20220930-R2, OpenBLAS v0.3.20 w/ int8 easybuild-easyconfigs#19310 (comment)
• Sockets target (ddi_comm=socket): Intel compilers + MKL and OpenMP
  • Intel broadwell (AVX2): {chem}[intel-compilers/2022.1.0] GAMESS-US v20230930-R2 easybuild-easyconfigs#19452 (comment)
  • Intel skylake (AVX512): {chem}[intel-compilers/2022.1.0] GAMESS-US v20230930-R2 easybuild-easyconfigs#19452 (comment)

v20220930-R2

• MPI target (ddi_comm=mpi): GNU compilers + OpenBLAS and OpenMPI
  • Intel broadwell (AVX2): {chem,numlib}[GCC/11.3.0,gompi/2022a] GAMESS-US v20230930-R2 and v20220930-R2, OpenBLAS v0.3.20 w/ int8 easybuild-easyconfigs#19310 (comment)
  • Intel skylake (AVX512): {chem,numlib}[GCC/11.3.0,gompi/2022a] GAMESS-US v20230930-R2 and v20220930-R2, OpenBLAS v0.3.20 w/ int8 easybuild-easyconfigs#19310 (comment)

[lexming]

Latest test reports

v20230930-R2

• MPI target (ddi_comm=mpi): GNU compilers + OpenBLAS and OpenMPI
  • {chem,numlib}[GCC/11.3.0,gompi/2022a] GAMESS-US v20230930-R2 and v20220930-R2, OpenBLAS v0.3.20 w/ int8 easybuild-easyconfigs#19310 (comment)
• Sockets target (ddi_comm=socket): Intel compilers + MKL and OpenMP
  • {chem}[intel-compilers/2022.1.0] GAMESS-US v20230930-R2 easybuild-easyconfigs#19452 (comment)

v20220930-R2

• MPI target (ddi_comm=mpi): GNU compilers + OpenBLAS and OpenMPI
  • {chem,numlib}[GCC/11.3.0,gompi/2022a] GAMESS-US v20230930-R2 and v20220930-R2, OpenBLAS v0.3.20 w/ int8 easybuild-easyconfigs#19310 (comment)
• Sockets target (ddi_comm=socket): Intel compilers + MKL and OpenMP
  • {chem}[intel-compilers/2022.1.0] GAMESS-US v20230930-R2 easybuild-easyconfigs#19452 (comment)

change made

[branfosj]

Going in, thanks @lexming!