From 38df93b7cf112a683efa52d1f2762def6967976c Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Fri, 14 Nov 2025 13:36:29 -0500
Subject: [PATCH 01/34] Start of example of sophisticated aggregating compute
 ensemble

---
 .../024-aggregated-compute-ensemble/README.md | 34 +++++++++++++++++++
 1 file changed, 34 insertions(+)
 create mode 100644 examples-proposed/024-aggregated-compute-ensemble/README.md

diff --git a/examples-proposed/024-aggregated-compute-ensemble/README.md b/examples-proposed/024-aggregated-compute-ensemble/README.md
new file mode 100644
index 00000000..97c7e95b
--- /dev/null
+++ b/examples-proposed/024-aggregated-compute-ensemble/README.md
@@ -0,0 +1,34 @@
+# An example ensemble simulation for aggregated computing
+
+This example demonstrates how to set up an ensemble simulation in IPS that 
+performs aggregated computing across multiple ensemble instances. Each ensemble 
+instance runs a component for ${COMPUTE} that reports values local to the 
+instance, but that is then aggregated at the top-level after the instances
+have finished.
+
+Note that there will be Dask related errors and warnings at the end that can be
+ignored.  These are due to Dask not having a clean shutdown.
+
+## Contents
+
+* `__init__.py` -- empty python init file
+* `driver.py` -- top-level driver
+* `instance_component.py` -- component worker code
+* `instance_driver.py` -- component driver code
+
+* `ensemble.conf` -- top-level configuration file
+* `platform.conf` -- platform configuration file
+* `template.conf` -- ensemble instance configuration file
+
+
+## Instructions
+
+To run the code, run:
+
+```bash
+PORTAL_API_KEY=changeme ips.py --platform platform.conf --simulation ensemble.conf
+```
+
+Depending on the web portal instance you want to connect to, you will need to 
+change `PORTAL_API_KEY` in the run command and `PORTAL_URL` in the 
+`ensemble.conf` file.

From 7c1d62f876f62222b7abf9406a496987743ecb44 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Fri, 14 Nov 2025 14:20:42 -0500
Subject: [PATCH 02/34] Start of example of sophisticated aggregating compute
 ensemble. Many of the files were copied from another example and will undergo
 significant changes for a reasonable pretend compute problem that uses
 ensemble of instances.

---
 .../024-aggregated-compute-ensemble/README.md |  1 -
 .../__init__.py                               |  0
 .../024-aggregated-compute-ensemble/driver.py | 47 ++++++++++++
 .../ensemble.conf                             | 32 ++++++++
 .../instance_component.py                     | 74 +++++++++++++++++++
 .../instance_driver.py                        | 17 +++++
 .../platform.conf                             |  9 +++
 .../template.conf                             | 40 ++++++++++
 8 files changed, 219 insertions(+), 1 deletion(-)
 create mode 100644 examples-proposed/024-aggregated-compute-ensemble/__init__.py
 create mode 100644 examples-proposed/024-aggregated-compute-ensemble/driver.py
 create mode 100644 examples-proposed/024-aggregated-compute-ensemble/ensemble.conf
 create mode 100644 examples-proposed/024-aggregated-compute-ensemble/instance_component.py
 create mode 100644 examples-proposed/024-aggregated-compute-ensemble/instance_driver.py
 create mode 100644 examples-proposed/024-aggregated-compute-ensemble/platform.conf
 create mode 100644 examples-proposed/024-aggregated-compute-ensemble/template.conf

diff --git a/examples-proposed/024-aggregated-compute-ensemble/README.md b/examples-proposed/024-aggregated-compute-ensemble/README.md
index 97c7e95b..cc68ad63 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/README.md
+++ b/examples-proposed/024-aggregated-compute-ensemble/README.md
@@ -11,7 +11,6 @@ ignored.  These are due to Dask not having a clean shutdown.
 
 ## Contents
 
-* `__init__.py` -- empty python init file
 * `driver.py` -- top-level driver
 * `instance_component.py` -- component worker code
 * `instance_driver.py` -- component driver code
diff --git a/examples-proposed/024-aggregated-compute-ensemble/__init__.py b/examples-proposed/024-aggregated-compute-ensemble/__init__.py
new file mode 100644
index 00000000..e69de29b
diff --git a/examples-proposed/024-aggregated-compute-ensemble/driver.py b/examples-proposed/024-aggregated-compute-ensemble/driver.py
new file mode 100644
index 00000000..070fefa5
--- /dev/null
+++ b/examples-proposed/024-aggregated-compute-ensemble/driver.py
@@ -0,0 +1,47 @@
+#!/usr/bin/env python3
+"""
+Simple ensemble driver that just dispatches an IPS ensemble.
+"""
+
+from pathlib import Path
+
+from ipsframework import Component
+
+
+class EnsembleDriver(Component):
+    """Kicks off a simple ensemble"""
+
+    def init(self, timestamp=0.0):
+        NOTEBOOK_TEMPLATE = 'notebook.ipynb'
+        self.services.stage_input_files([NOTEBOOK_TEMPLATE])
+        try:
+            self.services.initialize_jupyter_notebook(NOTEBOOK_TEMPLATE)
+        except Exception:
+            print('did not add notebook to portal')
+
+    def step(self, timestamp=0.0):
+        # FIXME get a hold of INPUT FILES for
+        variables = params_from_csv('../../../variables.csv')
+
+        # This is the IPS configuration file for the instances that looks like
+        # a regular configuration file except there are slots for the 'base_x', 'base_y',
+        # and 'word' for variable substitution.  'TEMPLATE' is specified in the
+        # config file section for this driver.
+        template = Path(self.config['TEMPLATE'])
+        self.services.info(f'Using template config file {template}')
+
+        if not template.exists():
+            raise RuntimeError(f'{template} config template file does not exist')
+
+        # Now spin up and run the instances. This function will return a list
+        # with each list element corresponding to an instance.  You can use
+        # this information to find the specific instance run directory for a
+        # given set of variables.  E.g., the instance corresponding to
+        # {'base_x' : 2, 'base_y' : 5.82, 'word' : 'baz'} is probably found in the
+        # `my_simple_ensemble1` subdirectory.
+        #
+        # The "name" parameter must be unique for each ensemble within a run, and will be used as an identifier on the Portal.
+        mapping = self.services.run_ensemble(template, variables, run_dir=Path('.').absolute(), name='my_simple_ensemble', num_nodes=1, cores_per_instance=1)
+        # Print each mapping of instance name to what variable values were used.
+        for instance in mapping:
+            self.services.info(f'{instance!s}')
diff --git a/examples-proposed/024-aggregated-compute-ensemble/ensemble.conf b/examples-proposed/024-aggregated-compute-ensemble/ensemble.conf
new file mode 100644
index 00000000..4b01f9a1
--- /dev/null
+++ b/examples-proposed/024-aggregated-compute-ensemble/ensemble.conf
@@ -0,0 +1,32 @@
+SIM_NAME = simpleensemble
+SIM_ROOT = $PWD/ENSEMBLES
+LOG_FILE = log
+LOG_LEVEL = INFO
+SIMULATION_MODE = NORMAL
+
+INPUT_DIR = $PWD/input_dir/
+
+PORTAL_URL=https://lb.ipsportal.development.svc.spin.nersc.org
+# do not commit actual PORTAL_API_KEY value to version control, best to set as an environment variable
+#PORTAL_API_KEY=changeme
+
+[PORTS]
+    NAMES = DRIVER
+    [[DRIVER]]
+        IMPLEMENTATION = ensemble_driver
+
+[ensemble_driver]
+    CLASS = DRIVER
+    SUB_CLASS =
+    NAME = EnsembleDriver
+    NPROC = 1
+    BIN_PATH =
+    INPUT_FILES =
+    OUTPUT_FILES =
+    SCRIPT = $PWD/driver.py
+    MODULE =
+    # Specifies the template configuration file used for instances
+    TEMPLATE = $PWD/template.conf
+    # Specifies the parameter values for each instance
+    PARAMETER_FILE = $PWD/values.csv
+
diff --git a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
new file mode 100644
index 00000000..14197c41
--- /dev/null
+++ b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
@@ -0,0 +1,74 @@
+#!/usr/bin/env python3
+"""
+Component to be stepped in instance
+"""
+
+import csv
+import itertools
+import json
+import sys
+from time import time
+from typing import Any
+
+from ipsframework import Component
+from ipsframework.resourceHelper import get_platform_info
+
+
+def generate_fake_data(timestamp: float, base_x: float, base_y: float, word: str) -> dict[str, Any]:
+    x_data = []
+    y_data = []
+
+    for idx, perm in enumerate(itertools.permutations(word)):
+        x = timestamp + (idx + 1) * base_x
+        y = timestamp + (idx + 1) * base_y
+        for ch_idx, character in enumerate(perm):
+            shrink_factor = 1 if ch_idx % 2 == 0 else -1
+            x = abs(x + ((ord(character) + ch_idx + 1) * shrink_factor))
+            y = abs(y + ((ord(character) * (ch_idx + 1)) * shrink_factor))
+            x_data.append(x)
+            y_data.append(y)
+
+    return {
+        'base_x': base_x,
+        'base_y': base_y,
+        'word': word,
+        'x_data': x_data,
+        'y_data': y_data,
+    }
+
+
+class InstanceComponent(Component):
+    def step(self, timestamp: float = 0.0, **keywords):
+        start = time()
+
+        # ENSEMBLE_INSTANCE is a special IPS variable that contains the
+        # string uniquely identifying this instance.  Each instance will have
+        # the `run_ensemble()` `name` argument prepended to a unique number
+        # for each instance.  E.g., ENSEMBLE_INSTANCE might be "MY_INSTANCE_23".
+        instance_id = self.services.get_config_param('ENSEMBLE_INSTANCE')
+        self.services.info(f'{instance_id}: Start of step of instance component.')
+
+        # Echo the parameters we're expecting, A, B, and C
+        self.services.info(f'{instance_id}: instance component parameters: base_x={self.base_x}, base_y={self.base_y}, word={self.word}')
+
+        # generate some fake data and save it
+        data_fname = f'generated_{timestamp}.json'
+        data = generate_fake_data(timestamp, float(self.base_x), float(self.base_y), self.word)
+        with open(data_fname, 'w') as fd:
+            json.dump(data, fd)
+
+        # Save some per-component stats
+        stats_fname = f'stats_{timestamp}.csv'
+        run_env = get_platform_info()
+
+        with open(stats_fname, 'w') as f:
+            writer = csv.writer(f)
+            writer.writerow(['instance', 'executable', 'hostname', 'pid', 'core', 'start', 'end'])
+            writer.writerow([instance_id, sys.argv[0], run_env['hostname'], run_env['pid'], run_env['core_id'], start, time()])
+
+        try:
+            self.services.add_analysis_data_files([data_fname, stats_fname], timestamp)
+        except Exception:
+            print('did not add data files to portal, check logs')
+
+        self.services.info(f'{instance_id}: End of step of instance component.')
diff --git a/examples-proposed/024-aggregated-compute-ensemble/instance_driver.py b/examples-proposed/024-aggregated-compute-ensemble/instance_driver.py
new file mode 100644
index 00000000..33f1954b
--- /dev/null
+++ b/examples-proposed/024-aggregated-compute-ensemble/instance_driver.py
@@ -0,0 +1,17 @@
+#!/usr/bin/env python3
+"""
+Driver component for instances
+"""
+
+from ipsframework import Component
+
+
+class InstanceDriver(Component):
+    """
+    Instance driver component that steps the main component
+    """
+
+    def step(self, timestamp: float = 0.0, **keywords):
+        instance_component = self.services.get_port('WORKER')
+
+        self.services.call(instance_component, 'step', 0.0)
diff --git a/examples-proposed/024-aggregated-compute-ensemble/platform.conf b/examples-proposed/024-aggregated-compute-ensemble/platform.conf
new file mode 100644
index 00000000..7bd5585d
--- /dev/null
+++ b/examples-proposed/024-aggregated-compute-ensemble/platform.conf
@@ -0,0 +1,9 @@
+# Platform config to run this example on localhost
+MPIRUN = eval
+NODE_DETECTION = manual
+PROCS_PER_NODE = 8
+CORES_PER_NODE = 8
+SOCKETS_PER_NODE = 1
+NODE_ALLOCATION_MODE =  shared
+HOST = localhost
+SCRATCH =
\ No newline at end of file
diff --git a/examples-proposed/024-aggregated-compute-ensemble/template.conf b/examples-proposed/024-aggregated-compute-ensemble/template.conf
new file mode 100644
index 00000000..7703984c
--- /dev/null
+++ b/examples-proposed/024-aggregated-compute-ensemble/template.conf
@@ -0,0 +1,40 @@
+SIM_NAME = simpleensembleinstance
+SIM_ROOT = $PWD
+LOG_FILE = log
+LOG_LEVEL = INFO
+SIMULATION_MODE = NORMAL
+
+[PORTS]
+    NAMES = DRIVER WORKER
+    [[DRIVER]]
+        IMPLEMENTATION = instance_driver
+
+    [[WORKER]]
+        IMPLEMENTATION = instance_component
+
+[instance_driver]
+    CLASS = DRIVER
+    SUB_CLASS =
+    NAME = InstanceDriver
+    NPROC = 1
+    BIN_PATH =
+    INPUT_FILES =
+    OUTPUT_FILES =
+    SCRIPT = $PWD/instance_driver.py
+    MODULE =
+
+[instance_component]
+    CLASS = WORKER
+    SUB_CLASS =
+    NAME = InstanceComponent
+    NPROC = 1
+    BIN_PATH =
+    INPUT_FILES =
+    OUTPUT_FILES =
+    SCRIPT = $PWD/instance_component.py
+    MODULE =
+    # These are the variables that will have values substituted for each instance.
+    # The ? are important to indicate that these are to be filled in.
+    base_x = ?
+    base_y = ?
+    word = ?

From 479abd8d0cdd6814ea0ea9d68e5c2e5cc866fac9 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Fri, 14 Nov 2025 14:24:22 -0500
Subject: [PATCH 03/34] Added basic slurm script for new example

---
 .../perlmutter.slurm                          | 29 +++++++++++++++++++
 1 file changed, 29 insertions(+)
 create mode 100644 examples-proposed/024-aggregated-compute-ensemble/perlmutter.slurm

diff --git a/examples-proposed/024-aggregated-compute-ensemble/perlmutter.slurm b/examples-proposed/024-aggregated-compute-ensemble/perlmutter.slurm
new file mode 100644
index 00000000..c889a15c
--- /dev/null
+++ b/examples-proposed/024-aggregated-compute-ensemble/perlmutter.slurm
@@ -0,0 +1,29 @@
+#!/bin/bash
+#
+# Set up the IPS ensemble example run.  Note that you must have a setup
+# python environment on Perlmutter in which IPS is already installed for
+# this example to work.  In this case, the conda environment is named "ips", but you're
+# free to create your own environment with a different name; but, be sure to
+# change the "conda activate" line below accordingly if you do so.
+#
+#SBATCH --account=atom # REPLACE WITH YOUR PROJECT ID
+#SBATCH --constraint=cpu
+#SBATCH --nodes=1
+#SBATCH --time=5
+#SBATCH -p debug
+
+module load PrgEnv-gnu openmpi python
+
+# Again, this assumes that there exists a conda environment named "ips".
+conda activate ips
+
+# This sets the absolute path to the mpi_stats.py script, which is used by IPS to
+export MPI_STATS_EXEC=$(realpath ./mpi_stats.py)
+
+echo "Using MPI_STATS_EXEC: ${MPI_STATS_EXEC}"
+
+# The 2>&1 binds stderr to stdout so that both are captured in the tee log file.  The
+# `tee` command allows you to see the output on the terminal as well as save it.
+ips.py --simulation=ensemble.conf --platform=perlmutter.conf \
+    2>&1 | tee ${SLURM_JOBID}_ips.log
+

From 6a9b350534273204915edac243303b5eed0c141c Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Fri, 14 Nov 2025 14:26:12 -0500
Subject: [PATCH 04/34] Start of CSV input; this will go significant changes as
 the example is implemented.

---
 examples-proposed/024-aggregated-compute-ensemble/values.csv | 4 ++++
 1 file changed, 4 insertions(+)
 create mode 100644 examples-proposed/024-aggregated-compute-ensemble/values.csv

diff --git a/examples-proposed/024-aggregated-compute-ensemble/values.csv b/examples-proposed/024-aggregated-compute-ensemble/values.csv
new file mode 100644
index 00000000..e337af07
--- /dev/null
+++ b/examples-proposed/024-aggregated-compute-ensemble/values.csv
@@ -0,0 +1,4 @@
+instance_component:A, instance_component:B, instance_component:C
+3, 2.34, bar
+2, 5.82, baz
+4, 0.1, quux

From 8fad23643ccf54e74db8528f94c9ada98579cefd Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Thu, 4 Dec 2025 13:22:25 -0500
Subject: [PATCH 05/34] Checkpoint commit

---
 .../024-aggregated-compute-ensemble/driver.py | 42 ++++++++++++-------
 .../instance_component.py                     | 13 ++++--
 2 files changed, 36 insertions(+), 19 deletions(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/driver.py b/examples-proposed/024-aggregated-compute-ensemble/driver.py
index 070fefa5..5bc453e8 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/driver.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/driver.py
@@ -1,6 +1,7 @@
 #!/usr/bin/env python3
 """
-Simple ensemble driver that just dispatches an IPS ensemble.
+Simple ensemble driver that just dispatches an IPS ensemble for an example
+compute application.
 """
 
 from pathlib import Path
@@ -12,36 +13,47 @@ class EnsembleDriver(Component):
     """Kicks off a simple ensemble"""
 
     def init(self, timestamp=0.0):
-        NOTEBOOK_TEMPLATE = 'notebook.ipynb'
-        self.services.stage_input_files([NOTEBOOK_TEMPLATE])
-        try:
-            self.services.initialize_jupyter_notebook(NOTEBOOK_TEMPLATE)
-        except Exception:
-            print('did not add notebook to portal')
+        # TODO temporarily commenting this out until the actual
+        # example is ready to consider adding a notebook to the portal.
+
+        # NOTEBOOK_TEMPLATE = 'notebook.ipynb'
+        # self.services.stage_input_files([NOTEBOOK_TEMPLATE])
+        # try:
+        #     self.services.initialize_jupyter_notebook(NOTEBOOK_TEMPLATE)
+        # except Exception:
+        #     print('did not add notebook to portal')
 
     def step(self, timestamp=0.0):
-        # FIXME get a hold of INPUT FILES for
-        variables = params_from_csv('../../../variables.csv')
+        # This CSV file contains the parameters used for the
+        # different instances.
+        variables = params_from_csv(self.config['PARAMETER_FILE'])
 
         # This is the IPS configuration file for the instances that looks like
-        # a regular configuration file except there are slots for the 'base_x', 'base_y',
+        # a regular configuration file except there are slots for the
+        # 'base_x', 'base_y',
         # and 'word' for variable substitution.  'TEMPLATE' is specified in the
         # config file section for this driver.
         template = Path(self.config['TEMPLATE'])
         self.services.info(f'Using template config file {template}')
 
         if not template.exists():
-            raise RuntimeError(f'{template} config template file does not exist')
+            raise RuntimeError(
+                f'{template} config template file does not exist')
 
         # Now spin up and run the instances. This function will return a list
         # with each list element corresponding to an instance.  You can use
         # this information to find the specific instance run directory for a
         # given set of variables.  E.g., the instance corresponding to
-        # {'base_x' : 2, 'base_y' : 5.82, 'word' : 'baz'} is probably found in the
-        # `my_simple_ensemble1` subdirectory.
+        # {'base_x' : 2, 'base_y' : 5.82, 'word' : 'baz'} is probably found
+        # in the `INSTANCE_` subdirectory.
         #
-        # The "name" parameter must be unique for each ensemble within a run, and will be used as an identifier on the Portal.
-        mapping = self.services.run_ensemble(template, variables, run_dir=Path('.').absolute(), name='my_simple_ensemble', num_nodes=1, cores_per_instance=1)
+        # The "name" parameter must be unique for each ensemble within a run,
+        # and will be used as an identifier on the Portal.
+        mapping = self.services.run_ensemble(template, variables,
+                                             run_dir=Path('.').absolute(),
+                                             name='INSTANCE_',
+                                             num_nodes=1, cores_per_instance=1)
+
         # Print each mapping of instance name to what variable values were used.
         for instance in mapping:
             self.services.info(f'{instance!s}')
diff --git a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
index 14197c41..8ab5c3e4 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
@@ -15,6 +15,8 @@
 
 
 def generate_fake_data(timestamp: float, base_x: float, base_y: float, word: str) -> dict[str, Any]:
+    # From code Lance originally wrote for a different example and will
+    # be replaced.
     x_data = []
     y_data = []
 
@@ -66,9 +68,12 @@ def step(self, timestamp: float = 0.0, **keywords):
             writer.writerow(['instance', 'executable', 'hostname', 'pid', 'core', 'start', 'end'])
             writer.writerow([instance_id, sys.argv[0], run_env['hostname'], run_env['pid'], run_env['core_id'], start, time()])
 
-        try:
-            self.services.add_analysis_data_files([data_fname, stats_fname], timestamp)
-        except Exception:
-            print('did not add data files to portal, check logs')
+        # TODO temporarily commenting this out until the actual
+        # example is ready to consider adding data files to the portal.  This
+        # originally came from code Lance wrote in a previous example.
+        # try:
+        #     self.services.add_analysis_data_files([data_fname, stats_fname], timestamp)
+        # except Exception:
+        #     print('did not add data files to portal, check logs')
 
         self.services.info(f'{instance_id}: End of step of instance component.')

From ca0676ed14dc365f54453c46a52e7d15c9d555ae Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Thu, 4 Dec 2025 15:26:07 -0500
Subject: [PATCH 06/34] get_platform_info() now returns CPU affinity if that is
 supported on the current platform

---
 ipsframework/resourceHelper.py | 11 +++++++++--
 1 file changed, 9 insertions(+), 2 deletions(-)

diff --git a/ipsframework/resourceHelper.py b/ipsframework/resourceHelper.py
index f9867065..3850cc59 100644
--- a/ipsframework/resourceHelper.py
+++ b/ipsframework/resourceHelper.py
@@ -416,9 +416,12 @@ def get_platform_info():
     properly for a given system.
 
     :returns: A dictionary containing hostname, cpu count, cpu core id for
-        current running process, and available GPU devices if set
+        current running process, and available GPU devices if set; if the
+        platform is supported it will also return CPU affinity
     """
-    result = {'hostname': platform.node(), 'cpu_count': psutil.cpu_count(), 'pid': os.getpid()}
+    result = {'hostname': platform.node(),
+              'cpu_count': psutil.cpu_count(),
+              'pid': os.getpid()}
 
     if 'CUDA_VISIBLE_DEVICES' in os.environ:
         result['cuda_visible_devices'] = os.environ['CUDA_VISIBLE_DEVICES']
@@ -429,6 +432,10 @@ def get_platform_info():
         p = psutil.Process()
         with p.oneshot():
             result['core_id'] = p.cpu_num()
+            if hasattr(p, 'cpu_affinity'):
+                # Not all platforms support `cpu_affinity`, which is why
+                # we check first.
+                result['affinity'] = p.cpu_affinity()
     except Exception:
         # cpu_num() only available on linux (and BSD systems), so this will
         # throw an exception on other platforms

From 6cbf49156206eb634d29514001000156ec7d1c73 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Thu, 4 Dec 2025 15:28:25 -0500
Subject: [PATCH 07/34] Let's be more explicit about pusutil ops that may be
 unsupported on some platforms

---
 ipsframework/resourceHelper.py | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/ipsframework/resourceHelper.py b/ipsframework/resourceHelper.py
index 3850cc59..eed408fb 100644
--- a/ipsframework/resourceHelper.py
+++ b/ipsframework/resourceHelper.py
@@ -436,9 +436,12 @@ def get_platform_info():
                 # Not all platforms support `cpu_affinity`, which is why
                 # we check first.
                 result['affinity'] = p.cpu_affinity()
+            else:
+                result['affinity'] = 'Unsupported Op'
     except Exception:
         # cpu_num() only available on linux (and BSD systems), so this will
         # throw an exception on other platforms
-        pass
+        result['core_id'] = 'Unsupported Op'
+        result['affinity'] = 'Unsupported Op'
 
     return result

From a2e66d661f81b316ecae2948d24fd4caeeeeacf3 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Thu, 4 Dec 2025 15:58:11 -0500
Subject: [PATCH 08/34] Added variables to template.conf

---
 .../024-aggregated-compute-ensemble/template.conf        | 9 +++++----
 1 file changed, 5 insertions(+), 4 deletions(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/template.conf b/examples-proposed/024-aggregated-compute-ensemble/template.conf
index 7703984c..4e3b9909 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/template.conf
+++ b/examples-proposed/024-aggregated-compute-ensemble/template.conf
@@ -34,7 +34,8 @@ SIMULATION_MODE = NORMAL
     SCRIPT = $PWD/instance_component.py
     MODULE =
     # These are the variables that will have values substituted for each instance.
-    # The ? are important to indicate that these are to be filled in.
-    base_x = ?
-    base_y = ?
-    word = ?
+    alpha =
+    L =
+    T_final =
+    Nx =
+    Nt =

From 0299888549a83abd0d1aa164f27a1885c82f791a Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Thu, 4 Dec 2025 15:58:36 -0500
Subject: [PATCH 09/34] Added randomly generated input to CSV

---
 .../024-aggregated-compute-ensemble/values.csv   | 16 ++++++++++++----
 1 file changed, 12 insertions(+), 4 deletions(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/values.csv b/examples-proposed/024-aggregated-compute-ensemble/values.csv
index e337af07..c1d838d8 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/values.csv
+++ b/examples-proposed/024-aggregated-compute-ensemble/values.csv
@@ -1,4 +1,12 @@
-instance_component:A, instance_component:B, instance_component:C
-3, 2.34, bar
-2, 5.82, baz
-4, 0.1, quux
+instance_component:alpha, instance_component:L, instance_component:T_final, Nx, Nt
+0.1, 1.0, 1.0, 50, 100
+0.14, 1.70, 5.38, 95, 85
+0.98, 2.56, 5.74, 57, 60
+0.66, 4.84, 2.64, 95, 91
+0.68, 4.72, 2.76, 78, 71
+0.96, 5.91, 3.44, 70, 68
+0.11, 3.89, 6.76, 73, 64
+0.15, 4.06, 1.69, 35, 50
+0.80, 9.50, 9.16, 2, 91
+0.07, 6.77, 5.88, 14, 30
+0.61, 9.36, 6.56, 91, 71

From 785bef241989526aadca70878c34485d59b2c808 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Thu, 4 Dec 2025 15:59:06 -0500
Subject: [PATCH 10/34] Now write out instance parameter values to CSV

---
 .../instance_component.py                      | 18 ++++++++++++++----
 1 file changed, 14 insertions(+), 4 deletions(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
index 8ab5c3e4..6b5516eb 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
@@ -14,7 +14,7 @@
 from ipsframework.resourceHelper import get_platform_info
 
 
-def generate_fake_data(timestamp: float, base_x: float, base_y: float, word: str) -> dict[str, Any]:
+def generate_synthetic_data(timestamp: float, base_x: float, base_y: float, word: str) -> dict[str, Any]:
     # From code Lance originally wrote for a different example and will
     # be replaced.
     x_data = []
@@ -55,7 +55,7 @@ def step(self, timestamp: float = 0.0, **keywords):
 
         # generate some fake data and save it
         data_fname = f'generated_{timestamp}.json'
-        data = generate_fake_data(timestamp, float(self.base_x), float(self.base_y), self.word)
+        data = generate_synthetic_data(timestamp, float(self.base_x), float(self.base_y), self.word)
         with open(data_fname, 'w') as fd:
             json.dump(data, fd)
 
@@ -64,9 +64,19 @@ def step(self, timestamp: float = 0.0, **keywords):
         run_env = get_platform_info()
 
         with open(stats_fname, 'w') as f:
+            # Write run-time stats to a CSV as well as the runtime parameters
+            # specific to this instance.
             writer = csv.writer(f)
-            writer.writerow(['instance', 'executable', 'hostname', 'pid', 'core', 'start', 'end'])
-            writer.writerow([instance_id, sys.argv[0], run_env['hostname'], run_env['pid'], run_env['core_id'], start, time()])
+            writer.writerow(
+                    ['instance', 'executable', 'hostname', 'pid', 'core',
+                     'affinity',
+                     'alpha', 'L', 'T_final', 'Nx', 'Nt',
+                     'start', 'end'])
+            writer.writerow([instance_id, sys.argv[0], run_env['hostname'],
+                             run_env['pid'], run_env['core_id'],
+                             run_env['affinity'],
+                             self.alpha, self.L, self.T_final, self.Nx, self.Nt,
+                             start, time()])
 
         # TODO temporarily commenting this out until the actual
         # example is ready to consider adding data files to the portal.  This

From 8d24bcf16e60b4cfde8401ddc7ae2ddb354bcbb3 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Fri, 5 Dec 2025 12:03:16 -0500
Subject: [PATCH 11/34] Correcting platform file

---
 .../024-aggregated-compute-ensemble/perlmutter.slurm            | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/perlmutter.slurm b/examples-proposed/024-aggregated-compute-ensemble/perlmutter.slurm
index c889a15c..b2e3127a 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/perlmutter.slurm
+++ b/examples-proposed/024-aggregated-compute-ensemble/perlmutter.slurm
@@ -24,6 +24,6 @@ echo "Using MPI_STATS_EXEC: ${MPI_STATS_EXEC}"
 
 # The 2>&1 binds stderr to stdout so that both are captured in the tee log file.  The
 # `tee` command allows you to see the output on the terminal as well as save it.
-ips.py --simulation=ensemble.conf --platform=perlmutter.conf \
+ips.py --simulation=ensemble.conf --platform=platform.conf \
     2>&1 | tee ${SLURM_JOBID}_ips.log
 

From e0ccf96f4d9c95a02cdf13ce4e222d71eab021bb Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Fri, 5 Dec 2025 12:07:15 -0500
Subject: [PATCH 12/34] Entirely new synthetic data function

---
 .../024-aggregated-compute-ensemble/driver.py |  1 +
 .../instance_component.py                     | 81 +++++++++++++------
 .../values.csv                                | 22 ++---
 3 files changed, 70 insertions(+), 34 deletions(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/driver.py b/examples-proposed/024-aggregated-compute-ensemble/driver.py
index 5bc453e8..7081d6e0 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/driver.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/driver.py
@@ -13,6 +13,7 @@ class EnsembleDriver(Component):
     """Kicks off a simple ensemble"""
 
     def init(self, timestamp=0.0):
+        pass
         # TODO temporarily commenting this out until the actual
         # example is ready to consider adding a notebook to the portal.
 
diff --git a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
index 6b5516eb..4bd9c254 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
@@ -10,33 +10,65 @@
 from time import time
 from typing import Any
 
+import numpy as np
+import matplotlib.pyplot as plt
+
 from ipsframework import Component
 from ipsframework.resourceHelper import get_platform_info
 
 
-def generate_synthetic_data(timestamp: float, base_x: float, base_y: float, word: str) -> dict[str, Any]:
-    # From code Lance originally wrote for a different example and will
-    # be replaced.
-    x_data = []
-    y_data = []
+def generate_synthetic_data(alpha: float, L:float, T_final:float, Nx:int, Nt:int) -> dict[str, Any]:
+    """ Generate synthetic data to emulate an actual simulation or complex
+        calculation.
+
+    As a side-effect it will save a plot to the current working directory with
+    the name `solution.png`.
+
+    :param alpha: thermal diffusivity
+    :param L: domain length
+    :param T_final: final time
+    :param Nx: number of spatial grid points
+    :param Nt: number of time steps
+    :returns: x, y, where x is the steps and u the corresponding values
+    """
+    # Discretization
+    dx = L / (Nx - 1)
+    dt = T_final / Nt
+    r = alpha * dt / (dx ** 2)
+    #
+    # # Check stability condition for explicit method
+    if r > 0.5:
+        print("Warning: Stability condition r <= 0.5 is not met. "
+              "Results may be inaccurate.")
+
+    # Initialize solution array
+    u = np.zeros(Nx)
+
+    # Initial condition (e.g., a sine wave)
+    x = np.linspace(0, L, Nx)
+    u = np.sin(np.pi * x)
+
+    # Boundary conditions (Dirichlet, e.g., u(0,t) = 0, u(L,t) = 0) These are
+    # already handled by the initial setup of u=0 at boundaries if the
+    # initial condition is 0 there. If non-zero, they would be set within the
+    # time loop.
+
+    # Time evolution
+    for n in range(Nt):
+        u_new = np.copy(u)  # Create a copy for updating
+        for i in range(1, Nx - 1):
+            u_new[i] = u[i] + r * (u[i + 1] - 2 * u[i] + u[i - 1])
+        u = u_new
 
-    for idx, perm in enumerate(itertools.permutations(word)):
-        x = timestamp + (idx + 1) * base_x
-        y = timestamp + (idx + 1) * base_y
-        for ch_idx, character in enumerate(perm):
-            shrink_factor = 1 if ch_idx % 2 == 0 else -1
-            x = abs(x + ((ord(character) + ch_idx + 1) * shrink_factor))
-            y = abs(y + ((ord(character) * (ch_idx + 1)) * shrink_factor))
-            x_data.append(x)
-            y_data.append(y)
+    # Plotting the result
+    plt.plot(x, u)
+    plt.xlabel("Position (x)")
+    plt.ylabel("Temperature (u)")
+    plt.title("Solution of 1D Heat Equation")
+    plt.grid(True)
+    plt.savefig("solution.png")
 
-    return {
-        'base_x': base_x,
-        'base_y': base_y,
-        'word': word,
-        'x_data': x_data,
-        'y_data': y_data,
-    }
+    return {'x': x, 'u': u}
 
 
 class InstanceComponent(Component):
@@ -51,11 +83,14 @@ def step(self, timestamp: float = 0.0, **keywords):
         self.services.info(f'{instance_id}: Start of step of instance component.')
 
         # Echo the parameters we're expecting, A, B, and C
-        self.services.info(f'{instance_id}: instance component parameters: base_x={self.base_x}, base_y={self.base_y}, word={self.word}')
+        self.services.info(f'{instance_id}: instance component parameters: '
+                           f'alpha={self.alpha}, L={self.L}, '
+                           f'T_final={self.T_final}, Nx={self.Nx}, '
+                           f'Nt={self.Nt}')
 
         # generate some fake data and save it
         data_fname = f'generated_{timestamp}.json'
-        data = generate_synthetic_data(timestamp, float(self.base_x), float(self.base_y), self.word)
+        data = generate_synthetic_data(self.alpha, self.L, self.T_final, self.Nx, self.Nt)
         with open(data_fname, 'w') as fd:
             json.dump(data, fd)
 
diff --git a/examples-proposed/024-aggregated-compute-ensemble/values.csv b/examples-proposed/024-aggregated-compute-ensemble/values.csv
index c1d838d8..134534c8 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/values.csv
+++ b/examples-proposed/024-aggregated-compute-ensemble/values.csv
@@ -1,12 +1,12 @@
 instance_component:alpha, instance_component:L, instance_component:T_final, Nx, Nt
-0.1, 1.0, 1.0, 50, 100
-0.14, 1.70, 5.38, 95, 85
-0.98, 2.56, 5.74, 57, 60
-0.66, 4.84, 2.64, 95, 91
-0.68, 4.72, 2.76, 78, 71
-0.96, 5.91, 3.44, 70, 68
-0.11, 3.89, 6.76, 73, 64
-0.15, 4.06, 1.69, 35, 50
-0.80, 9.50, 9.16, 2, 91
-0.07, 6.77, 5.88, 14, 30
-0.61, 9.36, 6.56, 91, 71
+0.1, 1.0, 1.0, 50, 1000
+0.14, 1.70, 5.38, 95,850
+0.32, 2.56, 5.74, 57,600
+0.23, 4.84, 2.64, 95,910
+0.28, 4.72, 2.76, 78,710
+0.16, 5.91, 3.44, 70,689
+0.11, 3.89, 6.76, 73,640
+0.15, 4.06, 1.69, 35,500
+0.19, 9.50, 9.16, 2,910
+0.07, 6.77, 5.88, 14,300
+0.26, 9.36, 6.56, 91,710

From b632ba4dda6cb3808c13a621f6f19bd7f0526682 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Fri, 5 Dec 2025 12:10:24 -0500
Subject: [PATCH 13/34] Import params_from_csv utility in EnsembleDriver

---
 examples-proposed/024-aggregated-compute-ensemble/driver.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/driver.py b/examples-proposed/024-aggregated-compute-ensemble/driver.py
index 7081d6e0..44df756d 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/driver.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/driver.py
@@ -7,6 +7,7 @@
 from pathlib import Path
 
 from ipsframework import Component
+from ipsframework.ipsutil import params_from_csv
 
 
 class EnsembleDriver(Component):

From 8b2b9e88b929ab1787a8e79f4fe39c9982b9b653 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Fri, 5 Dec 2025 12:24:59 -0500
Subject: [PATCH 14/34] Repaired header

---
 examples-proposed/024-aggregated-compute-ensemble/values.csv | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/values.csv b/examples-proposed/024-aggregated-compute-ensemble/values.csv
index 134534c8..e70a30a9 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/values.csv
+++ b/examples-proposed/024-aggregated-compute-ensemble/values.csv
@@ -1,4 +1,4 @@
-instance_component:alpha, instance_component:L, instance_component:T_final, Nx, Nt
+instance_component:alpha, instance_component:L, instance_component:T_final,instance_component:Nx,instance_column:Nt
 0.1, 1.0, 1.0, 50, 1000
 0.14, 1.70, 5.38, 95,850
 0.32, 2.56, 5.74, 57,600

From 8de6630c1e3bbf1facbcd70184d9a846f4e56260 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Fri, 5 Dec 2025 09:27:29 -0800
Subject: [PATCH 15/34] Fixed column header

---
 examples-proposed/022-tasks-and-ensembles/ensemble.conf    | 2 +-
 .../022-tasks-and-ensembles/instance_component.py          | 7 ++++++-
 examples-proposed/022-tasks-and-ensembles/template.conf    | 2 +-
 .../024-aggregated-compute-ensemble/values.csv             | 2 +-
 4 files changed, 9 insertions(+), 4 deletions(-)

diff --git a/examples-proposed/022-tasks-and-ensembles/ensemble.conf b/examples-proposed/022-tasks-and-ensembles/ensemble.conf
index 19ca57b5..78755433 100644
--- a/examples-proposed/022-tasks-and-ensembles/ensemble.conf
+++ b/examples-proposed/022-tasks-and-ensembles/ensemble.conf
@@ -13,7 +13,7 @@ SIMULATION_MODE = NORMAL
     CLASS = DRIVER
     SUB_CLASS =
     NAME = EnsembleDriver
-    NPROC = 1
+    NPROC = 20
     BIN_PATH =
     INPUT_FILES =
     OUTPUT_FILES =
diff --git a/examples-proposed/022-tasks-and-ensembles/instance_component.py b/examples-proposed/022-tasks-and-ensembles/instance_component.py
index e1a5cc65..1eb8c32d 100644
--- a/examples-proposed/022-tasks-and-ensembles/instance_component.py
+++ b/examples-proposed/022-tasks-and-ensembles/instance_component.py
@@ -11,6 +11,11 @@
 class InstanceComponent(Component):
 
     def step(self, timestamp: float = 0.0, **keywords):
+        if 'HWLOC_XMLFILE' in os.environ:
+            self.services.warning(f'HWLOC_XMLfile still set!')
+        else:
+            self.services.info('HWLOC_XMLFILE is not set')
+        
         # ENSEMBLE_INSTANCE is a special IPS variable that contains the
         # string uniquely identifying this instance.  Each instance will have
         # the `run_ensemble()` `name` argument prepended to a unique number
@@ -37,7 +42,7 @@ def step(self, timestamp: float = 0.0, **keywords):
                 '-o', 'stats.csv']
         cmd = str(mpi_executable) + ' ' + ' '.join(args)
         try:
-            run_id = self.services.launch_task(nproc=1,
+            run_id = self.services.launch_task(nproc=5,
                                                working_dir=working_dir,
                                                binary=cmd)
         except Exception as e:
diff --git a/examples-proposed/022-tasks-and-ensembles/template.conf b/examples-proposed/022-tasks-and-ensembles/template.conf
index 146b16e5..fabf351b 100644
--- a/examples-proposed/022-tasks-and-ensembles/template.conf
+++ b/examples-proposed/022-tasks-and-ensembles/template.conf
@@ -27,7 +27,7 @@ SIMULATION_MODE = NORMAL
     CLASS = WORKER
     SUB_CLASS =
     NAME = InstanceComponent
-    NPROC = 1
+    NPROC = 2
     BIN_PATH =
     INPUT_FILES =
     OUTPUT_FILES =
diff --git a/examples-proposed/024-aggregated-compute-ensemble/values.csv b/examples-proposed/024-aggregated-compute-ensemble/values.csv
index e70a30a9..82ced66b 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/values.csv
+++ b/examples-proposed/024-aggregated-compute-ensemble/values.csv
@@ -1,4 +1,4 @@
-instance_component:alpha, instance_component:L, instance_component:T_final,instance_component:Nx,instance_column:Nt
+instance_component:alpha, instance_component:L, instance_component:T_final,instance_component:Nx,instance_component:Nt
 0.1, 1.0, 1.0, 50, 1000
 0.14, 1.70, 5.38, 95,850
 0.32, 2.56, 5.74, 57,600

From 093366eb1733e676c092dc9002aeb239b928d29f Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Fri, 5 Dec 2025 12:41:13 -0500
Subject: [PATCH 16/34] Ensuring types are correct for test func

---
 .../024-aggregated-compute-ensemble/instance_component.py   | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
index 4bd9c254..8128179b 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
@@ -90,7 +90,11 @@ def step(self, timestamp: float = 0.0, **keywords):
 
         # generate some fake data and save it
         data_fname = f'generated_{timestamp}.json'
-        data = generate_synthetic_data(self.alpha, self.L, self.T_final, self.Nx, self.Nt)
+        data = generate_synthetic_data(float(self.alpha),
+                                       float(self.L),
+                                       float(self.T_final),
+                                       int(self.Nx),
+                                       int(self.Nt))
         with open(data_fname, 'w') as fd:
             json.dump(data, fd)
 

From d7e2de71e53f0cd1d5ddbd8814e58fbfc6e35cd4 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Fri, 5 Dec 2025 12:46:02 -0500
Subject: [PATCH 17/34] Convert numpy arrays to lists in return statement

---
 .../024-aggregated-compute-ensemble/instance_component.py       | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
index 8128179b..d03e1720 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
@@ -68,7 +68,7 @@ def generate_synthetic_data(alpha: float, L:float, T_final:float, Nx:int, Nt:int
     plt.grid(True)
     plt.savefig("solution.png")
 
-    return {'x': x, 'u': u}
+    return {'x': x.tolist(), 'u': u.tolist()}
 
 
 class InstanceComponent(Component):

From cde2913e2471629a1c8a212eec7972ce140d170b Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Fri, 5 Dec 2025 13:57:38 -0500
Subject: [PATCH 18/34] Enabling portal support

---
 .../024-aggregated-compute-ensemble/ensemble.conf              | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/ensemble.conf b/examples-proposed/024-aggregated-compute-ensemble/ensemble.conf
index 4b01f9a1..b01655f0 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/ensemble.conf
+++ b/examples-proposed/024-aggregated-compute-ensemble/ensemble.conf
@@ -6,7 +6,8 @@ SIMULATION_MODE = NORMAL
 
 INPUT_DIR = $PWD/input_dir/
 
-PORTAL_URL=https://lb.ipsportal.development.svc.spin.nersc.org
+USE_PORTAL = True
+PORTAL_URL = https://lb.ipsportal.development.svc.spin.nersc.org
 # do not commit actual PORTAL_API_KEY value to version control, best to set as an environment variable
 #PORTAL_API_KEY=changeme
 

From c1d2aa86ce8b00929070da2228b0ebf64b0fc037 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Fri, 5 Dec 2025 14:33:17 -0500
Subject: [PATCH 19/34] Cleaning up dead comments and code.

---
 .../024-aggregated-compute-ensemble/driver.py       | 13 +++++--------
 .../instance_component.py                           |  2 +-
 .../perlmutter.slurm                                |  5 -----
 3 files changed, 6 insertions(+), 14 deletions(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/driver.py b/examples-proposed/024-aggregated-compute-ensemble/driver.py
index 44df756d..dd0011bc 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/driver.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/driver.py
@@ -30,11 +30,10 @@ def step(self, timestamp=0.0):
         # different instances.
         variables = params_from_csv(self.config['PARAMETER_FILE'])
 
-        # This is the IPS configuration file for the instances that looks like
-        # a regular configuration file except there are slots for the
-        # 'base_x', 'base_y',
-        # and 'word' for variable substitution.  'TEMPLATE' is specified in the
-        # config file section for this driver.
+        # This is the IPS configuration file for the instances that looks
+        # like a regular configuration file except there are slots for the
+        # variables (e.g., 'alpha', 'T_final', etc.).  'TEMPLATE' is
+        # specified in the config file section for this driver.
         template = Path(self.config['TEMPLATE'])
         self.services.info(f'Using template config file {template}')
 
@@ -45,9 +44,7 @@ def step(self, timestamp=0.0):
         # Now spin up and run the instances. This function will return a list
         # with each list element corresponding to an instance.  You can use
         # this information to find the specific instance run directory for a
-        # given set of variables.  E.g., the instance corresponding to
-        # {'base_x' : 2, 'base_y' : 5.82, 'word' : 'baz'} is probably found
-        # in the `INSTANCE_` subdirectory.
+        # given set of variables.
         #
         # The "name" parameter must be unique for each ensemble within a run,
         # and will be used as an identifier on the Portal.
diff --git a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
index d03e1720..6e85dc09 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
@@ -35,7 +35,7 @@ def generate_synthetic_data(alpha: float, L:float, T_final:float, Nx:int, Nt:int
     dx = L / (Nx - 1)
     dt = T_final / Nt
     r = alpha * dt / (dx ** 2)
-    #
+
     # # Check stability condition for explicit method
     if r > 0.5:
         print("Warning: Stability condition r <= 0.5 is not met. "
diff --git a/examples-proposed/024-aggregated-compute-ensemble/perlmutter.slurm b/examples-proposed/024-aggregated-compute-ensemble/perlmutter.slurm
index b2e3127a..558e3d2a 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/perlmutter.slurm
+++ b/examples-proposed/024-aggregated-compute-ensemble/perlmutter.slurm
@@ -17,11 +17,6 @@ module load PrgEnv-gnu openmpi python
 # Again, this assumes that there exists a conda environment named "ips".
 conda activate ips
 
-# This sets the absolute path to the mpi_stats.py script, which is used by IPS to
-export MPI_STATS_EXEC=$(realpath ./mpi_stats.py)
-
-echo "Using MPI_STATS_EXEC: ${MPI_STATS_EXEC}"
-
 # The 2>&1 binds stderr to stdout so that both are captured in the tee log file.  The
 # `tee` command allows you to see the output on the terminal as well as save it.
 ips.py --simulation=ensemble.conf --platform=platform.conf \

From bcac255d8f7064bf7ab63652503b69b050ea5a52 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Fri, 5 Dec 2025 14:38:44 -0500
Subject: [PATCH 20/34] Added matplotlib as an *optional* dependency since now
 at least one example generates figures.

---
 pyproject.toml | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index e0cbd6f9..32ae57af 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -45,11 +45,13 @@ dependencies = [
     "dask",
     #"dask==2022.10.0",
     #"dask==2023.12.1", # TODO need a version compatible with 3.8
-    "distributed",
+    "distributed"
 ]
 
 [project.optional-dependencies]
-docs = ["sphinx", "sphinx_rtd_theme"]
+# sphinx for making docs locally; matplotlib because some of the
+# examples generate figures.
+docs = ["sphinx", "sphinx_rtd_theme", "matplotlib"]
 
 [project.scripts]
 "ips.py" = "ipsframework.ips:main"

From bdcae0bd9e13cc31943cb6125b6762074a687b3e Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Mon, 8 Dec 2025 13:57:10 -0500
Subject: [PATCH 21/34] Move synthetic data generation to standalone executable

---
 .../gen_data.py                               | 81 ++++++++++++++++++
 .../instance_component.py                     | 84 ++++++-------------
 2 files changed, 106 insertions(+), 59 deletions(-)
 create mode 100644 examples-proposed/024-aggregated-compute-ensemble/gen_data.py

diff --git a/examples-proposed/024-aggregated-compute-ensemble/gen_data.py b/examples-proposed/024-aggregated-compute-ensemble/gen_data.py
new file mode 100644
index 00000000..7c6d1895
--- /dev/null
+++ b/examples-proposed/024-aggregated-compute-ensemble/gen_data.py
@@ -0,0 +1,81 @@
+#!/usr/bin/env python3
+"""
+    Used to generate synthetic data as an example.
+"""
+import argparse
+from typing import Any
+import json
+import numpy as np
+import matplotlib.pyplot as plt
+
+
+def main(alpha: float, L:float, T_final:float, Nx:int, Nt:int) -> dict[str, Any]:
+    """ Generate synthetic data to emulate an actual simulation or complex
+            calculation.
+
+        As a side-effect it will save a plot to the current working directory with
+        the name `solution.png`.
+
+        :param alpha: thermal diffusivity
+        :param L: domain length
+        :param T_final: final time
+        :param Nx: number of spatial grid points
+        :param Nt: number of time steps
+        :returns: x, y, where x is the steps and u the corresponding values
+        """
+    # Discretization
+    dx = L / (Nx - 1)
+    dt = T_final / Nt
+    r = alpha * dt / (dx ** 2)
+
+    # # Check stability condition for explicit method
+    if r > 0.5:
+        print("Warning: Stability condition r <= 0.5 is not met. "
+              "Results may be inaccurate.")
+
+    # Initialize solution array
+    u = np.zeros(Nx)
+
+    # Initial condition (e.g., a sine wave)
+    x = np.linspace(0, L, Nx)
+    u = np.sin(np.pi * x)
+
+    # Boundary conditions (Dirichlet, e.g., u(0,t) = 0, u(L,t) = 0) These are
+    # already handled by the initial setup of u=0 at boundaries if the
+    # initial condition is 0 there. If non-zero, they would be set within the
+    # time loop.
+
+    # Time evolution
+    for n in range(Nt):
+        u_new = np.copy(u)  # Create a copy for updating
+        for i in range(1, Nx - 1):
+            u_new[i] = u[i] + r * (u[i + 1] - 2 * u[i] + u[i - 1])
+        u = u_new
+
+    # Plotting the result
+    plt.plot(x, u)
+    plt.xlabel("Position (x)")
+    plt.ylabel("Temperature (u)")
+    plt.title("Solution of 1D Heat Equation")
+    plt.grid(True)
+    plt.savefig("solution.png")
+
+    return {'x': x.tolist(), 'u': u.tolist()}
+
+
+
+if __name__ == '__main__':
+    parser = argparse.ArgumentParser(description='Generate synthetic data to '
+                                                 'emulate an actual simulation or complex')
+    parser.add_argument('--alpha', type=float, default=1.0,)
+    parser.add_argument('--L', type=float, default=1.0,)
+    parser.add_argument('--T_final', type=float, default=1.0,)
+    parser.add_argument('--Nx', type=int, default=100,)
+    parser.add_argument('--Nt', type=int, default=100,)
+
+    args = parser.parse_args()
+
+    data = main(args.alpha, args.L, args.T_final, args.Nx, args.Nt)
+
+    with open('solution.json', 'w') as f:
+        json.dump(data, f)
diff --git a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
index 6e85dc09..c5723527 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
@@ -4,71 +4,28 @@
 """
 
 import csv
-import itertools
-import json
 import sys
 from time import time
 from typing import Any
-
-import numpy as np
-import matplotlib.pyplot as plt
+from pathlib import Path
 
 from ipsframework import Component
 from ipsframework.resourceHelper import get_platform_info
 
 
-def generate_synthetic_data(alpha: float, L:float, T_final:float, Nx:int, Nt:int) -> dict[str, Any]:
-    """ Generate synthetic data to emulate an actual simulation or complex
-        calculation.
-
-    As a side-effect it will save a plot to the current working directory with
-    the name `solution.png`.
+def create_cmd(alpha: float, L:float, T_final:float, Nx:int, Nt:int) -> list[Any]:
+    """ create the command to run the external data generator
 
     :param alpha: thermal diffusivity
     :param L: domain length
     :param T_final: final time
     :param Nx: number of spatial grid points
     :param Nt: number of time steps
-    :returns: x, y, where x is the steps and u the corresponding values
+    :returns: list of command line arguments to be executed in step()
     """
-    # Discretization
-    dx = L / (Nx - 1)
-    dt = T_final / Nt
-    r = alpha * dt / (dx ** 2)
-
-    # # Check stability condition for explicit method
-    if r > 0.5:
-        print("Warning: Stability condition r <= 0.5 is not met. "
-              "Results may be inaccurate.")
-
-    # Initialize solution array
-    u = np.zeros(Nx)
-
-    # Initial condition (e.g., a sine wave)
-    x = np.linspace(0, L, Nx)
-    u = np.sin(np.pi * x)
-
-    # Boundary conditions (Dirichlet, e.g., u(0,t) = 0, u(L,t) = 0) These are
-    # already handled by the initial setup of u=0 at boundaries if the
-    # initial condition is 0 there. If non-zero, they would be set within the
-    # time loop.
-
-    # Time evolution
-    for n in range(Nt):
-        u_new = np.copy(u)  # Create a copy for updating
-        for i in range(1, Nx - 1):
-            u_new[i] = u[i] + r * (u[i + 1] - 2 * u[i] + u[i - 1])
-        u = u_new
-
-    # Plotting the result
-    plt.plot(x, u)
-    plt.xlabel("Position (x)")
-    plt.ylabel("Temperature (u)")
-    plt.title("Solution of 1D Heat Equation")
-    plt.grid(True)
-    plt.savefig("solution.png")
-
-    return {'x': x.tolist(), 'u': u.tolist()}
+    cmd = ['gen_data.py', '--alpha', alpha, '--L', L, '--T_final', T_final,
+           '--Nx', Nx, '--Nt', Nt]
+    return cmd
 
 
 class InstanceComponent(Component):
@@ -88,15 +45,24 @@ def step(self, timestamp: float = 0.0, **keywords):
                            f'T_final={self.T_final}, Nx={self.Nx}, '
                            f'Nt={self.Nt}')
 
-        # generate some fake data and save it
-        data_fname = f'generated_{timestamp}.json'
-        data = generate_synthetic_data(float(self.alpha),
-                                       float(self.L),
-                                       float(self.T_final),
-                                       int(self.Nx),
-                                       int(self.Nt))
-        with open(data_fname, 'w') as fd:
-            json.dump(data, fd)
+        cmd = create_cmd()
+
+        working_dir = str(Path('.').absolute())
+        self.services.info(f'{instance_id}: Launching executable '
+                           f'in {working_dir}')
+        run_id = None
+        try:
+            run_id = self.services.launch_task(nproc=2,
+                                               working_dir=working_dir,
+                                               binary=cmd)
+        except Exception as e:
+            self.services.critical(f'{instance_id}: Unable to launch '
+                                   f'executable in {working_dir}')
+
+        self.services.wait_task(run_id)  # block until done
+
+        self.services.info(f'{instance_id}: Completed MPI executable.')
+
 
         # Save some per-component stats
         stats_fname = f'stats_{timestamp}.csv'

From e23eeee09c2f0b901a6d12e34ac9bdf446530e68 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Mon, 8 Dec 2025 14:12:58 -0500
Subject: [PATCH 22/34] It helps to pass in the actual parameters

---
 .../024-aggregated-compute-ensemble/instance_component.py       | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
index c5723527..bae58713 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
@@ -45,7 +45,7 @@ def step(self, timestamp: float = 0.0, **keywords):
                            f'T_final={self.T_final}, Nx={self.Nx}, '
                            f'Nt={self.Nt}')
 
-        cmd = create_cmd()
+        cmd = create_cmd(self.alpha, self.L, self.T_final, self.Nx, self.Nt)
 
         working_dir = str(Path('.').absolute())
         self.services.info(f'{instance_id}: Launching executable '

From 8e9b73bb1449433db0e9211a166bd6427aa7a619 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Mon, 8 Dec 2025 14:13:15 -0500
Subject: [PATCH 23/34] Expanding README.md signposts to include new examples
 dirs

---
 examples-proposed/README.md | 7 ++++++-
 1 file changed, 6 insertions(+), 1 deletion(-)

diff --git a/examples-proposed/README.md b/examples-proposed/README.md
index 810cd23e..52f4afff 100644
--- a/examples-proposed/README.md
+++ b/examples-proposed/README.md
@@ -19,4 +19,9 @@ Note that each example will explicitly need to be installed into its own virtual
 - `009-task-pool-sync` - showcases a simple example utilizing `dask` to simulate parallelism
 - `010-adios-example` - meant to be a hello-world example for utilizing ADIOS files with the IPS Portal API.
 - `020-simple-ensemble` - simple example of how to run an ensemble of simulations
-- `020-simple-ensemble-with-portal` - same as the `020-simple-ensemble` example, but with IPS Portal integration.
\ No newline at end of file
+- `021-ensembles-from-CSV` -
+- `022-tasks-and-ensembles` -
+- `023-simple-ensemble-with-portal` -
+- `024-aggregated-compute-ensemble` -
+- `023-simple-ensemble-with-portal` - same as the `020-simple-ensemble` 
+  example, but with IPS Portal integration.
\ No newline at end of file

From b3db297f957125f4c536ea671fa210ca86ccc0b5 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Mon, 8 Dec 2025 14:17:23 -0500
Subject: [PATCH 24/34] Helps to specify the python interpreter if there is no
 executable set on the standalone

---
 .../024-aggregated-compute-ensemble/instance_component.py       | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
index bae58713..4e45a80a 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
@@ -23,7 +23,7 @@ def create_cmd(alpha: float, L:float, T_final:float, Nx:int, Nt:int) -> list[Any
     :param Nt: number of time steps
     :returns: list of command line arguments to be executed in step()
     """
-    cmd = ['gen_data.py', '--alpha', alpha, '--L', L, '--T_final', T_final,
+    cmd = ['python3', 'gen_data.py', '--alpha', alpha, '--L', L, '--T_final', T_final,
            '--Nx', Nx, '--Nt', Nt]
     return cmd
 

From 92e8ca9efa0039a001f3d72d202cdb074115285d Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Mon, 8 Dec 2025 14:20:11 -0500
Subject: [PATCH 25/34] launching tasks expect single command string instead of
 suprocess-style lists

---
 .../024-aggregated-compute-ensemble/instance_component.py        | 1 +
 1 file changed, 1 insertion(+)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
index 4e45a80a..c2fc7ff1 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
@@ -52,6 +52,7 @@ def step(self, timestamp: float = 0.0, **keywords):
                            f'in {working_dir}')
         run_id = None
         try:
+            cmd = ' '.join(cmd) # need one big ole string for executing tasks
             run_id = self.services.launch_task(nproc=2,
                                                working_dir=working_dir,
                                                binary=cmd)

From 8532988695bdcf8b64925a12dffe64fb5aa720ea Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Mon, 8 Dec 2025 14:33:18 -0500
Subject: [PATCH 26/34] Reducing resource allocation

---
 .../024-aggregated-compute-ensemble/instance_component.py       | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
index c2fc7ff1..19f8a149 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
@@ -53,7 +53,7 @@ def step(self, timestamp: float = 0.0, **keywords):
         run_id = None
         try:
             cmd = ' '.join(cmd) # need one big ole string for executing tasks
-            run_id = self.services.launch_task(nproc=2,
+            run_id = self.services.launch_task(nproc=1,
                                                working_dir=working_dir,
                                                binary=cmd)
         except Exception as e:

From 15fbdafc784e181d1892471be475d2551e46dcff Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Mon, 8 Dec 2025 14:50:56 -0500
Subject: [PATCH 27/34] Fixed signpost descriptions in README.md

---
 examples-proposed/README.md | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/examples-proposed/README.md b/examples-proposed/README.md
index 52f4afff..85e4bd67 100644
--- a/examples-proposed/README.md
+++ b/examples-proposed/README.md
@@ -19,9 +19,9 @@ Note that each example will explicitly need to be installed into its own virtual
 - `009-task-pool-sync` - showcases a simple example utilizing `dask` to simulate parallelism
 - `010-adios-example` - meant to be a hello-world example for utilizing ADIOS files with the IPS Portal API.
 - `020-simple-ensemble` - simple example of how to run an ensemble of simulations
-- `021-ensembles-from-CSV` -
-- `022-tasks-and-ensembles` -
-- `023-simple-ensemble-with-portal` -
-- `024-aggregated-compute-ensemble` -
+- `021-ensembles-from-CSV` - ensembles with parameters read from CSV file
+- `022-tasks-and-ensembles` - ensembles that submit tasks
 - `023-simple-ensemble-with-portal` - same as the `020-simple-ensemble` 
-  example, but with IPS Portal integration.
\ No newline at end of file
+  example, but with IPS Portal integration.
+- `024-aggregated-compute-ensemble` - ensembles that submit tasks and 
+  perform analytics per instance and for aggregated instances via the portal

From 7fc122814fec03f5bb25acca97598acfd18f9795 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Mon, 8 Dec 2025 15:03:55 -0500
Subject: [PATCH 28/34] Add instance parameter to data generation and update
 output files

---
 .../gen_data.py                               | 45 ++++++++++++++----
 .../instance_component.py                     | 47 +++++++------------
 2 files changed, 53 insertions(+), 39 deletions(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/gen_data.py b/examples-proposed/024-aggregated-compute-ensemble/gen_data.py
index 7c6d1895..e9a29946 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/gen_data.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/gen_data.py
@@ -5,24 +5,28 @@
 import argparse
 from typing import Any
 import json
+import csv
 import numpy as np
 import matplotlib.pyplot as plt
 
+from ipsframework.resourceHelper import get_platform_info
 
-def main(alpha: float, L:float, T_final:float, Nx:int, Nt:int) -> dict[str, Any]:
+def main(instance: str,
+         alpha: float, L:float, T_final:float, Nx:int, Nt:int) -> dict[str, Any]:
     """ Generate synthetic data to emulate an actual simulation or complex
             calculation.
 
         As a side-effect it will save a plot to the current working directory with
         the name `solution.png`.
 
+        :param instance: instance name
         :param alpha: thermal diffusivity
         :param L: domain length
         :param T_final: final time
         :param Nx: number of spatial grid points
         :param Nt: number of time steps
         :returns: x, y, where x is the steps and u the corresponding values
-        """
+    """
     # Discretization
     dx = L / (Nx - 1)
     dt = T_final / Nt
@@ -33,9 +37,6 @@ def main(alpha: float, L:float, T_final:float, Nx:int, Nt:int) -> dict[str, Any]
         print("Warning: Stability condition r <= 0.5 is not met. "
               "Results may be inaccurate.")
 
-    # Initialize solution array
-    u = np.zeros(Nx)
-
     # Initial condition (e.g., a sine wave)
     x = np.linspace(0, L, Nx)
     u = np.sin(np.pi * x)
@@ -60,13 +61,36 @@ def main(alpha: float, L:float, T_final:float, Nx:int, Nt:int) -> dict[str, Any]
     plt.grid(True)
     plt.savefig("solution.png")
 
+    # Save some per-component stats
+    stats_fname = f'{instance}_stats_{timestamp}.csv'
+    run_env = get_platform_info()
+
+    with open(stats_fname, 'w') as f:
+        # Write run-time stats to a CSV as well as the runtime parameters
+        # specific to this instance.
+        writer = csv.writer(f)
+        writer.writerow(
+                ['instance', 'hostname', 'pid', 'core',
+                 'affinity',
+                 'alpha', 'L', 'T_final', 'Nx', 'Nt',
+                 'start', 'end'])
+
+        writer.writerow([instance_id, run_env['hostname'],
+                         run_env['pid'], run_env['core_id'],
+                         run_env['affinity'],
+                         alpha, L, T_final, Nx, Nt,
+                         start, time()])
+
     return {'x': x.tolist(), 'u': u.tolist()}
 
 
 
 if __name__ == '__main__':
     parser = argparse.ArgumentParser(description='Generate synthetic data to '
-                                                 'emulate an actual simulation or complex')
+                                                 'emulate an actual simulation '
+                                                 'or complex')
+    parser.add_argument('--instance', type=str,
+                        help='instance name')
     parser.add_argument('--alpha', type=float, default=1.0,)
     parser.add_argument('--L', type=float, default=1.0,)
     parser.add_argument('--T_final', type=float, default=1.0,)
@@ -75,7 +99,12 @@ def main(alpha: float, L:float, T_final:float, Nx:int, Nt:int) -> dict[str, Any]
 
     args = parser.parse_args()
 
-    data = main(args.alpha, args.L, args.T_final, args.Nx, args.Nt)
+    data = main(args.instance,
+                args.alpha, args.L, args.T_final, args.Nx, args.Nt)
+
+    file_name = f'{args.instance}_solution.json'
+
+    print(f'Writing to {file_name}')
 
-    with open('solution.json', 'w') as f:
+    with open(file_name, 'w') as f:
         json.dump(data, f)
diff --git a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
index 19f8a149..e0f16191 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
@@ -1,21 +1,23 @@
 #!/usr/bin/env python3
 """
-Component to be stepped in instance
-"""
+Component to be stepped in instance.
 
-import csv
-import sys
+This should generate a PNG image, a JSON file, and a CSV file.  The first
+two are from synthetic data generated from `gen_data.py`.  The latter is
+also generated from provenance data captured in `gen_data.py`, too.
+"""
+from pathlib import Path
 from time import time
 from typing import Any
-from pathlib import Path
 
 from ipsframework import Component
-from ipsframework.resourceHelper import get_platform_info
 
 
-def create_cmd(alpha: float, L:float, T_final:float, Nx:int, Nt:int) -> list[Any]:
+def create_cmd(instance: str, alpha: float, L:float, T_final:float,
+               Nx:int, Nt:int) -> list[Any]:
     """ create the command to run the external data generator
 
+    :parma instance: instance name
     :param alpha: thermal diffusivity
     :param L: domain length
     :param T_final: final time
@@ -23,7 +25,8 @@ def create_cmd(alpha: float, L:float, T_final:float, Nx:int, Nt:int) -> list[Any
     :param Nt: number of time steps
     :returns: list of command line arguments to be executed in step()
     """
-    cmd = ['python3', 'gen_data.py', '--alpha', alpha, '--L', L, '--T_final', T_final,
+    cmd = ['python3', 'gen_data.py', '--instance', instance,
+           '--alpha', alpha, '--L', L, '--T_final', T_final,
            '--Nx', Nx, '--Nt', Nt]
     return cmd
 
@@ -45,7 +48,8 @@ def step(self, timestamp: float = 0.0, **keywords):
                            f'T_final={self.T_final}, Nx={self.Nx}, '
                            f'Nt={self.Nt}')
 
-        cmd = create_cmd(self.alpha, self.L, self.T_final, self.Nx, self.Nt)
+        cmd = create_cmd(instance_id,
+                         self.alpha, self.L, self.T_final, self.Nx, self.Nt)
 
         working_dir = str(Path('.').absolute())
         self.services.info(f'{instance_id}: Launching executable '
@@ -60,29 +64,10 @@ def step(self, timestamp: float = 0.0, **keywords):
             self.services.critical(f'{instance_id}: Unable to launch '
                                    f'executable in {working_dir}')
 
-        self.services.wait_task(run_id)  # block until done
-
-        self.services.info(f'{instance_id}: Completed MPI executable.')
-
-
-        # Save some per-component stats
-        stats_fname = f'stats_{timestamp}.csv'
-        run_env = get_platform_info()
+        return_value = self.services.wait_task(run_id)  # block until done
 
-        with open(stats_fname, 'w') as f:
-            # Write run-time stats to a CSV as well as the runtime parameters
-            # specific to this instance.
-            writer = csv.writer(f)
-            writer.writerow(
-                    ['instance', 'executable', 'hostname', 'pid', 'core',
-                     'affinity',
-                     'alpha', 'L', 'T_final', 'Nx', 'Nt',
-                     'start', 'end'])
-            writer.writerow([instance_id, sys.argv[0], run_env['hostname'],
-                             run_env['pid'], run_env['core_id'],
-                             run_env['affinity'],
-                             self.alpha, self.L, self.T_final, self.Nx, self.Nt,
-                             start, time()])
+        self.services.info(f'{instance_id}: Completed MPI executable with '
+                           f'return value: {return_value}.')
 
         # TODO temporarily commenting this out until the actual
         # example is ready to consider adding data files to the portal.  This

From 5a14afaa078d7137a1b95a3165a8716df9e8185b Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Tue, 9 Dec 2025 12:14:53 -0500
Subject: [PATCH 29/34] Add error handling to data generation script

---
 .../gen_data.py                               | 42 +++++++++++--------
 1 file changed, 25 insertions(+), 17 deletions(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/gen_data.py b/examples-proposed/024-aggregated-compute-ensemble/gen_data.py
index e9a29946..e6bbac98 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/gen_data.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/gen_data.py
@@ -6,6 +6,7 @@
 from typing import Any
 import json
 import csv
+from traceback import print_exc
 import numpy as np
 import matplotlib.pyplot as plt
 
@@ -86,25 +87,32 @@ def main(instance: str,
 
 
 if __name__ == '__main__':
-    parser = argparse.ArgumentParser(description='Generate synthetic data to '
-                                                 'emulate an actual simulation '
-                                                 'or complex')
-    parser.add_argument('--instance', type=str,
-                        help='instance name')
-    parser.add_argument('--alpha', type=float, default=1.0,)
-    parser.add_argument('--L', type=float, default=1.0,)
-    parser.add_argument('--T_final', type=float, default=1.0,)
-    parser.add_argument('--Nx', type=int, default=100,)
-    parser.add_argument('--Nt', type=int, default=100,)
+    try:
+        parser = argparse.ArgumentParser(description='Generate synthetic data to '
+                                                     'emulate an actual simulation '
+                                                     'or complex')
+        parser.add_argument('--instance', type=str,
+                            help='instance name')
+        parser.add_argument('--alpha', type=float, default=1.0,)
+        parser.add_argument('--L', type=float, default=1.0,)
+        parser.add_argument('--T_final', type=float, default=1.0,)
+        parser.add_argument('--Nx', type=int, default=100,)
+        parser.add_argument('--Nt', type=int, default=100,)
 
-    args = parser.parse_args()
+        args = parser.parse_args()
 
-    data = main(args.instance,
-                args.alpha, args.L, args.T_final, args.Nx, args.Nt)
+            data = main(args.instance,
+                        args.alpha, args.L, args.T_final, args.Nx, args.Nt)
 
-    file_name = f'{args.instance}_solution.json'
 
-    print(f'Writing to {file_name}')
+        file_name = f'{args.instance}_solution.json'
 
-    with open(file_name, 'w') as f:
-        json.dump(data, f)
+        print(f'Writing to {file_name}')
+
+        with open(file_name, 'w') as f:
+            json.dump(data, f)
+
+    except Exception as e:
+        print(f'Encountered error: {e}')
+        print(f'Encountered error: {e}', file=gen_data_error.txt)
+        print_exc()

From 39f7d0c3d44a028329e97fd320b5b4c13fbce224 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Tue, 9 Dec 2025 12:15:54 -0500
Subject: [PATCH 30/34] Repaired indentation

---
 .../024-aggregated-compute-ensemble/gen_data.py            | 7 ++-----
 1 file changed, 2 insertions(+), 5 deletions(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/gen_data.py b/examples-proposed/024-aggregated-compute-ensemble/gen_data.py
index e6bbac98..005d9c40 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/gen_data.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/gen_data.py
@@ -101,14 +101,11 @@ def main(instance: str,
 
         args = parser.parse_args()
 
-            data = main(args.instance,
-                        args.alpha, args.L, args.T_final, args.Nx, args.Nt)
-
+        data = main(args.instance,
+                    args.alpha, args.L, args.T_final, args.Nx, args.Nt)
 
         file_name = f'{args.instance}_solution.json'
-
         print(f'Writing to {file_name}')
-
         with open(file_name, 'w') as f:
             json.dump(data, f)
 

From c28e664f2e23b40c5ff38750ba5efecd16335403 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Tue, 9 Dec 2025 12:17:54 -0500
Subject: [PATCH 31/34] Fixed a number of errors.

---
 .../024-aggregated-compute-ensemble/gen_data.py          | 9 ++++++---
 1 file changed, 6 insertions(+), 3 deletions(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/gen_data.py b/examples-proposed/024-aggregated-compute-ensemble/gen_data.py
index 005d9c40..a60a1efe 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/gen_data.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/gen_data.py
@@ -6,6 +6,7 @@
 from typing import Any
 import json
 import csv
+from time import time
 from traceback import print_exc
 import numpy as np
 import matplotlib.pyplot as plt
@@ -28,6 +29,8 @@ def main(instance: str,
         :param Nt: number of time steps
         :returns: x, y, where x is the steps and u the corresponding values
     """
+    start = time()
+
     # Discretization
     dx = L / (Nx - 1)
     dt = T_final / Nt
@@ -63,7 +66,7 @@ def main(instance: str,
     plt.savefig("solution.png")
 
     # Save some per-component stats
-    stats_fname = f'{instance}_stats_{timestamp}.csv'
+    stats_fname = f'{instance}_stats.csv'
     run_env = get_platform_info()
 
     with open(stats_fname, 'w') as f:
@@ -76,7 +79,7 @@ def main(instance: str,
                  'alpha', 'L', 'T_final', 'Nx', 'Nt',
                  'start', 'end'])
 
-        writer.writerow([instance_id, run_env['hostname'],
+        writer.writerow([instance, run_env['hostname'],
                          run_env['pid'], run_env['core_id'],
                          run_env['affinity'],
                          alpha, L, T_final, Nx, Nt,
@@ -111,5 +114,5 @@ def main(instance: str,
 
     except Exception as e:
         print(f'Encountered error: {e}')
-        print(f'Encountered error: {e}', file=gen_data_error.txt)
+        print(f'Encountered error: {e}', file='gen_data_error.txt')
         print_exc()

From 311ac854bf7b530fb8ca1ca89fc9836401bb3e15 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Tue, 9 Dec 2025 12:50:56 -0500
Subject: [PATCH 32/34] Specifying path to data generator script.

---
 .../instance_component.py                              | 10 ++++++----
 .../024-aggregated-compute-ensemble/template.conf      |  2 +-
 2 files changed, 7 insertions(+), 5 deletions(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
index e0f16191..3e1940b7 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/instance_component.py
@@ -13,11 +13,12 @@
 from ipsframework import Component
 
 
-def create_cmd(instance: str, alpha: float, L:float, T_final:float,
+def create_cmd(instance: str, path: Path, alpha: float, L:float, T_final:float,
                Nx:int, Nt:int) -> list[Any]:
     """ create the command to run the external data generator
 
-    :parma instance: instance name
+    :param instance: instance name
+    :param path: path to data generator script directory
     :param alpha: thermal diffusivity
     :param L: domain length
     :param T_final: final time
@@ -25,7 +26,8 @@ def create_cmd(instance: str, alpha: float, L:float, T_final:float,
     :param Nt: number of time steps
     :returns: list of command line arguments to be executed in step()
     """
-    cmd = ['python3', 'gen_data.py', '--instance', instance,
+    executable = f'{path!s}/gen_data.py'
+    cmd = ['python3', executable, '--instance', instance,
            '--alpha', alpha, '--L', L, '--T_final', T_final,
            '--Nx', Nx, '--Nt', Nt]
     return cmd
@@ -48,7 +50,7 @@ def step(self, timestamp: float = 0.0, **keywords):
                            f'T_final={self.T_final}, Nx={self.Nx}, '
                            f'Nt={self.Nt}')
 
-        cmd = create_cmd(instance_id,
+        cmd = create_cmd(instance_id, Path(self.BIN_PATH),
                          self.alpha, self.L, self.T_final, self.Nx, self.Nt)
 
         working_dir = str(Path('.').absolute())
diff --git a/examples-proposed/024-aggregated-compute-ensemble/template.conf b/examples-proposed/024-aggregated-compute-ensemble/template.conf
index 4e3b9909..1e699128 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/template.conf
+++ b/examples-proposed/024-aggregated-compute-ensemble/template.conf
@@ -28,7 +28,7 @@ SIMULATION_MODE = NORMAL
     SUB_CLASS =
     NAME = InstanceComponent
     NPROC = 1
-    BIN_PATH =
+    BIN_PATH = $PWD
     INPUT_FILES =
     OUTPUT_FILES =
     SCRIPT = $PWD/instance_component.py

From dbf10977160a9b6ea751a5ba0a83685e4b845475 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Tue, 9 Dec 2025 13:03:14 -0500
Subject: [PATCH 33/34] Name the output figure consistently with other output
 file names

---
 examples-proposed/024-aggregated-compute-ensemble/gen_data.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/gen_data.py b/examples-proposed/024-aggregated-compute-ensemble/gen_data.py
index a60a1efe..f8bd70b3 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/gen_data.py
+++ b/examples-proposed/024-aggregated-compute-ensemble/gen_data.py
@@ -63,7 +63,7 @@ def main(instance: str,
     plt.ylabel("Temperature (u)")
     plt.title("Solution of 1D Heat Equation")
     plt.grid(True)
-    plt.savefig("solution.png")
+    plt.savefig(f"{instance}_solution.png")
 
     # Save some per-component stats
     stats_fname = f'{instance}_stats.csv'

From d72d230d466e4ea94a236bc84576288f42e56a64 Mon Sep 17 00:00:00 2001
From: Mark Coletti <colettima@ornl.gov>
Date: Wed, 10 Dec 2025 14:26:20 -0500
Subject: [PATCH 34/34] Just a minor comment tweak

---
 .../024-aggregated-compute-ensemble/perlmutter.slurm         | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/examples-proposed/024-aggregated-compute-ensemble/perlmutter.slurm b/examples-proposed/024-aggregated-compute-ensemble/perlmutter.slurm
index 558e3d2a..b99cf266 100644
--- a/examples-proposed/024-aggregated-compute-ensemble/perlmutter.slurm
+++ b/examples-proposed/024-aggregated-compute-ensemble/perlmutter.slurm
@@ -6,7 +6,7 @@
 # free to create your own environment with a different name; but, be sure to
 # change the "conda activate" line below accordingly if you do so.
 #
-#SBATCH --account=atom # REPLACE WITH YOUR PROJECT ID
+#SBATCH --account=atom # REPLACE "atom" WITH YOUR PROJECT ID
 #SBATCH --constraint=cpu
 #SBATCH --nodes=1
 #SBATCH --time=5
@@ -17,6 +17,9 @@ module load PrgEnv-gnu openmpi python
 # Again, this assumes that there exists a conda environment named "ips".
 conda activate ips
 
+# Set the API key and portal URL
+source /global/common/software/atom/ips-portal/credentials/ips-portal-development
+
 # The 2>&1 binds stderr to stdout so that both are captured in the tee log file.  The
 # `tee` command allows you to see the output on the terminal as well as save it.
 ips.py --simulation=ensemble.conf --platform=platform.conf \