Expose precedent and extra_args in TemplateEvaluator

optimas/evaluators/template_evaluator.py

@@ -37,6 +37,14 @@ class TemplateEvaluator(Evaluator):
     n_gpus : int, optional
         The number of GPUs that will be made available for each evaluation. By
         default, 0.
+    precedent : str, optional
+        Any string that should directly precede the ``executable``.
+        By default, if ``precedent`` is not specified and ``sim_template`` is
+        a Python file, the ``precedent`` will be set to ``sys.executable``,
+        which is the absolute path of the executable binary for the Python
+        interpreter.
+    extra_args : str, optional
+        Additional command line arguments to supply to MPI runner.
     env_script : str, optional
         The full path of a shell script to set up the environment for the
         launched simulation. This is useful when the simulation needs to run
@@ -64,6 +72,8 @@ def __init__(
         sim_files: Optional[List[str]] = None,
         n_procs: Optional[int] = None,
         n_gpus: Optional[int] = None,
+        precedent: Optional[str] = None,
+        extra_args: Optional[str] = None,
         env_script: Optional[str] = None,
         env_mpi: Optional[str] = None,
         timeout: Optional[float] = None,
@@ -76,6 +86,8 @@ def __init__(
         self.sim_template = sim_template
         self.analysis_func = analysis_func
         self.executable = executable
+        self.precedent = precedent
+        self.extra_args = extra_args
         self.env_script = env_script
         self.env_mpi = env_mpi
         self.timeout = timeout
@@ -110,6 +122,7 @@ def get_sim_specs(
         sim_specs["user"]["app_name"] = self._app_name
         sim_specs["user"]["num_procs"] = self._n_procs
         sim_specs["user"]["num_gpus"] = self._n_gpus
+        sim_specs["user"]["extra_args"] = self.extra_args
         sim_specs["user"]["env_script"] = self.env_script
         sim_specs["user"]["env_mpi"] = self.env_mpi
         sim_specs["user"]["timeout"] = self.timeout
@@ -152,5 +165,7 @@ def _register_app(self) -> None:
 
         # Register app.
         Executor.executor.register_app(
-            full_path=executable_path, app_name=self._app_name
+            full_path=executable_path,
+            app_name=self._app_name,
+            precedent=self.precedent,
         )

optimas/sim_functions.py

@@ -51,20 +51,40 @@ def run_template_simulation(H, persis_info, sim_specs, libE_info):
 
     # Launch and analyze each simulation step.
     for step_specs in simulation_step_specs:
-        calc_status = execute_and_analyze_simulation(
+        # Create simulation input file.
+        sim_template = step_specs["sim_template"]
+        with open(sim_template, "r") as f:
+            template = jinja2.Template(f.read(), keep_trailing_newline=True)
+        with open(sim_template, "w") as f:
+            f.write(template.render(input_values))
+
+        # If the template is a python file, no need to provide it as argument
+        # (it has already been registered by libEnsemble as such).
+        if sim_template.endswith(".py"):
+            sim_template = None
+
+        # Launch simulation.
+        task = Executor.executor.submit(
             app_name=step_specs["app_name"],
-            sim_template=step_specs["sim_template"],
-            input_values=input_values,
-            analysis_func=step_specs["analysis_func"],
-            libE_output=libE_output,
+            app_args=sim_template,
+            stdout=step_specs["stdout"],
+            stderr=step_specs["stderr"],
             num_procs=step_specs["num_procs"],
             num_gpus=step_specs["num_gpus"],
             env_script=step_specs["env_script"],
             mpi_runner_type=step_specs["env_mpi"],
-            timeout=step_specs["timeout"],
-            stdout=step_specs["stdout"],
-            stderr=step_specs["stderr"],
+            extra_args=step_specs["extra_args"],
+        )
+        calc_status = Executor.executor.polling_loop(
+            task, timeout=step_specs["timeout"]
         )
+
+        # Data analysis from the last simulation
+        if calc_status == WORKER_DONE:
+            if step_specs["analysis_func"] is not None:
+                # Extract the objective function for the current simulation,
+                # as well as a few diagnostics
+                step_specs["analysis_func"](task.workdir, libE_output[0])
         # If a step has failed, do not continue with next steps.
         if calc_status != WORKER_DONE:
             break
@@ -85,56 +105,6 @@ def run_template_simulation(H, persis_info, sim_specs, libE_info):
     return libE_output, persis_info, calc_status
 
 
-def execute_and_analyze_simulation(
-    app_name,
-    sim_template,
-    input_values,
-    analysis_func,
-    libE_output,
-    num_procs,
-    num_gpus,
-    env_script,
-    mpi_runner_type,
-    timeout,
-    stdout,
-    stderr,
-):
-    """Run simulation, handle outcome and analyze results."""
-    # Create simulation input file.
-    with open(sim_template, "r") as f:
-        template = jinja2.Template(f.read(), keep_trailing_newline=True)
-    with open(sim_template, "w") as f:
-        f.write(template.render(input_values))
-
-    # If the template is a python file, no need to provide it as argument
-    # (it has already been registered by libEnsemble as such).
-    if sim_template.endswith(".py"):
-        sim_template = None
-
-    # Launch simulation.
-    task = Executor.executor.submit(
-        app_name=app_name,
-        app_args=sim_template,
-        stdout=stdout,
-        stderr=stderr,
-        num_procs=num_procs,
-        num_gpus=num_gpus,
-        env_script=env_script,
-        mpi_runner_type=mpi_runner_type,
-    )
-
-    calc_status = Executor.executor.polling_loop(task, timeout=timeout)
-
-    # Data analysis from the last simulation
-    if calc_status == WORKER_DONE:
-        if analysis_func is not None:
-            # Extract the objective function for the current simulation,
-            # as well as a few diagnostics
-            analysis_func(task.workdir, libE_output[0])
-
-    return calc_status
-
-
 def run_function(H, persis_info, sim_specs, libE_info):
     """Run an evaluation defined with a `FunctionEvaluator`."""
     input_values = {}