Fix legacy salmon and add experiment class for salmon

.github/workflows/run.yml

@@ -90,6 +90,7 @@ jobs:
             --unsigned \
             --update-index ci-buildcache \
             $(spack find --format '/{hash}')
+
   dryrunexperiments:
     runs-on: ubuntu-22.04
     steps:
@@ -259,6 +260,15 @@ jobs:
             --disable-logger \
             workspace setup --dry-run
 
+      - name: Dry run salmon/openmp with allocation modifier on x86
+        run: |
+          ./bin/benchpark setup salmon/openmp nosite-x86_64 workspace/
+          . workspace/setup.sh
+          ramble \
+            --workspace-dir workspace/salmon/openmp/nosite-x86_64/workspace \
+            --disable-progress-bar \
+            --disable-logger \
+            workspace setup --dry-run
   dynamicdryrunexperiments:
     runs-on: ubuntu-22.04
     steps:
@@ -799,3 +809,21 @@ jobs:
           benchmark_spec: stream caliper=mpi,time
           system_name: tioga
           system_spec: llnl-elcapitan rocm=5.5.1 compiler=cce
+
+      - name: salmon ruby llnl-cluster cluster=ruby compiler=intel
+        uses: ./.github/actions/dynamic-dry-run
+        with:
+          benchmark_name: salmon-tddft
+          benchmark_mode: openmp
+          benchmark_spec: salmon-tddft
+          system_name: ruby
+          system_spec: llnl-cluster cluster=ruby compiler=intel
+
+      - name: salmon fugaku riken-fugaku
+        uses: ./.github/actions/dynamic-dry-run
+        with:
+          benchmark_name: salmon-tddft
+          benchmark_mode: openmp
+          benchmark_spec: salmon-tddft
+          system_name: fugaku
+          system_spec: riken-fugaku

experiments/salmon-tddft/experiment.py

@@ -0,0 +1,56 @@
+# Copyright 2023 Lawrence Livermore National Security, LLC and other
+# Benchpark Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: Apache-2.0
+
+from benchpark.directives import variant
+from benchpark.experiment import Experiment
+from benchpark.openmp import OpenMPExperiment
+
+
+class SalmonTddft(Experiment, OpenMPExperiment):
+    variant(
+        "workload",
+        default="gs",
+        values=("gs", "rt"),
+        multi=True,
+        description="salmon-tddft",
+    )
+
+    variant(
+        "version",
+        default="2.0.0",
+        description="app version",
+    )
+
+    def compute_applications_section(self):
+        self.add_experiment_variable("experiment_setup", "")
+
+        if self.spec.satisfies("workload=gs"):
+            self.add_experiment_variable("exercise", "exercise_01_C2H2_gs")
+            self.add_experiment_variable("inp_file", "C2H2_gs.inp")
+        elif self.spec.satisfies("workload=rt"):
+            self.add_experiment_variable("exercise", "exercise_03_C2H2_rt")
+            self.add_experiment_variable("inp_file", "C2H2_rt_pulse.inp")
+            self.add_experiment_variable(
+                "restart_data",
+                "../../gs/salmon_{n_nodes}_{n_ranks}_{n_threads}/data_for_restart/",
+            )
+
+        if self.spec.satisfies("+openmp"):
+            self.add_experiment_variable("omp_num_threads", ["12"])
+
+        self.add_experiment_variable("n_ranks", "{processes_per_node} * {n_nodes}")
+        self.add_experiment_variable("processes_per_node", ["4"])
+        self.add_experiment_variable("n_nodes", ["1"], True)
+
+    def compute_spack_section(self):
+        # get package version
+        app_version = self.spec.variants["version"][0]
+
+        system_specs = {}
+        system_specs["compiler"] = "default-compiler"
+
+        self.add_spack_spec(
+            self.name, [f"salmon@{app_version}", system_specs["compiler"]]
+        )

legacy/experiments/salmon/openmp/ramble.yaml

@@ -65,14 +65,12 @@ ramble:
 
   software:
     packages:
-      default-compiler:
-        pkg_spec: [email protected]
       salmon-tddft:
-        pkg_spec: [email protected].2
-        compiler: compiler-fj
+        pkg_spec: [email protected].0
+        compiler: compiler-fortran
       cmake:
         pkg_spec: cmake
-        compiler: compiler-gcc
+        compiler: default-compiler
     environments:
       salmon-tddft:
         packages:

legacy/systems/LLNL-Ruby-icelake-OmniPath/software.yaml

@@ -13,6 +13,8 @@ software:
       pkg_spec: [email protected]
     compiler-intel:
       pkg_spec: [email protected]
+    compiler-fortran:
+      pkg_spec: [email protected]
     blas:
       pkg_spec: [email protected]
     lapack:

legacy/systems/RCCS-Fugaku-Fujitsu-A64FX-TofuD/software.yaml

@@ -12,7 +12,7 @@ software:
       compiler: default-compiler
     compiler-clang:
       pkg_spec: clang@{default_llvm_version}
-    compiler-fj:
+    compiler-fortran:
       pkg_spec: fj@{default_fj_version}
     compiler-gcc:
       pkg_spec: gcc@{default_gnu_version}

legacy/systems/nosite-x86_64/software.yaml

@@ -17,3 +17,5 @@ software:
       pkg_spec: blas
     lapack:
       pkg_spec: lapack
+    compiler-fortran:
+      pkg_spec: gcc

repo/salmon-tddft/application.py

@@ -14,14 +14,16 @@ class SalmonTddft(ExecutableApplication):
 
     tags = ['mpi','openmp']
 
+    variant("openmp", default=True, description="Enable OpenMP support")
+
     executable('pre-process', 'cp {input_path}/* .', use_mpi=False)
 
     executable('post-process', 'cp -r ./data_for_restart {input_path}', use_mpi=False)
 
     executable('link-restart', 'ln -s -T {restart_data} restart', use_mpi=False)
 
-    executable('execute', '-stdin {input_data} ' +
-               'salmon' , use_mpi=True)
+    executable('execute', 'salmon ' +
+               '{input_data}' , use_mpi=True)
 
     input_file('salmon-v2_gs', url='http://salmon-tddft.jp/download/SALMON-v.2.2.0.tar.gz',
                md5='d71436df3a1ad507f665abb8453eee15',