[draft] Testing Salmon/Openmp

[dyokelson]

Description

Removing dependence on the Fujitsu compiler.

This PR works on ruby with legacy salmon, but needs testing on Fugaku. I had to remove -stdin from the application.py, and I'm concerned this is required by Fugaku but not other systems. Here are the steps to reproduce with this branch:

cd benchpark
. setup-env.sh
benchpark setup salmon/openmp RCCS-Fugaku-Fujitsu-A64FX-TofuD workspace

Then follow the steps in output

Stephanie TODO:

• Create experiment.py and verify generated ramble.yaml with hand written one in this PR
• Replace dry run with dynamic cts ruby
• Add dry run for fugaku (new way)

Generated ramble.yaml: Missing section for rt workload, is the compiler correct?

ramble:
  applications:
    salmon-tddft:
      workloads:
        gs:
          experiments:
            salmon-tddft_gs_single_node_openmp_{n_nodes}:
              exclude: {}
              matrix: []
              variables:
                arch: OpenMP
                exercise: exercise_01_C2H2_gs
                experiment_setup: ''
                inp_file: C2H2_gs.inp
                n_nodes:
                - '1'
                n_ranks: '{processes_per_node} * {n_nodes}'
                omp_num_threads:
                - '12'
                processes_per_node:
                - '4'
              variants:
                package_manager: spack
              zips: {}
  config:
    deprecated: true
    spack_flags:
      concretize: -U -f
      install: --add --keep-stage
  include:
  - ./configs
  modifiers:
  - name: allocation
  - name: exit-code
  software:
    environments:
      salmon-tddft:
        packages:
        - salmon-tddft
    packages:
      salmon-tddft:
        compiler: default-compiler
        pkg_spec: salmon-tddft@master+openmp

Dependencies: FIXME:Add a list of any dependencies.

Fixes issue(s): Part of #460

Type of Change

• { } Adding a system, benchmark, or experiment
• {x} Modifying an existing system, benchmark, or experiment
• { } Documentation update
• {x} Build/CI update
• { } Benchpark core functionality

Checklist:

If adding/modifying a system:

• { } Create a new directory for the system and a new system.py file
• { } Add a new dry run unit test in .github/workflows
• { } System appears in System Specifications table in docs catalogue section

If adding/modifying a benchpark:

• {x} Add a new application.py and (maybe) package.py under a new directory
  for this benchmark
• {x} Configure an experiment
• { } Benchmark appears in Benchmarks and Experiments table in docs catalogue
  section

If adding/modifying a experiment:

• { } Extend experiment.py under existing directory for specific benchmark
• { } Define a single node and multi-node experiments

If adding/modifying core functionality:

• { } Update docs
• { } Update .github/workflows and .gitlab/ci unit tests (if needed)

[pearce8]

@slabasan does it work on dynamic systems? Can you add a dynamic system dry run?

[slabasan]

Added it now along with the application.py. Need to confirm it's correct through github CI.