add salmon application.py

experiments/salmon/experiment.py

@@ -0,0 +1,54 @@
+# 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 Salmon(Experiment, OpenMPExperiment):
+
+    variant(
+        "workload",
+        default="gs",
+        values=("gs", "rt"),
+        description="salmon-tddft",
+    )
+
+    variant(
+        "version",
+        default="master",
+        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("n_ranks", "{processes_per_node} * {n_nodes}")
+            self.add_experiment_variable("processes_per_node", ["4"])
+            self.add_experiment_variable("n_nodes", ["1"], True)
+            self.add_experiment_variable("omp_num_threads", ["12"])
+            self.add_experiment_variable("arch", "OpenMP")
+
+    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"]]
+        )