Merge pull request #1372 from Libensemble/release/v_1.4.0

Release/v 1.4.0

Author: shuds13

.wci.yml

@@ -16,8 +16,8 @@ description: |
 language: Python
 
 release:
-  version: 1.3.0
-  date: 2024-05-01
+  version: 1.4.0
+  date: 2024-07-25
 
 documentation:
   general: https://libensemble.readthedocs.io

CHANGELOG.rst

@@ -8,6 +8,41 @@ GitHub issues are referenced, and can be viewed with hyperlinks on the `github r
 
 .. _`github releases page`: https://github.com/Libensemble/libensemble/releases
 
+Release 1.4.0
+--------------
+
+:Date: July 25, 2024
+
+* Add a ``live_data`` option for real-time data collection / plotting. #1310
+* ``nworkers``/``is_manager`` are set when ``Ensemble`` object is created. #1331/ #1336
+  * This update locks the comms method when ``Ensemble`` object is created.
+* Add a ``group_size`` option to deal with unevenly resourced nodes. #1349
+* Bug fix: Fix shutdown hang on worker error when using ``gen_on_manager``. #1348
+* Bug fix: Log level was locked to ``INFO`` when using class interface.
+* Updated code to support ``numpy`` 2.0.
+
+Documentation:
+
+* Notebook examples with Colab links added to documentation. #1310
+  * E.g., https://colab.research.google.com/github/Libensemble/libensemble/blob/develop/examples/tutorials/aposmm/aposmm_tutorial_notebook.ipynb
+* Example of templating input files added to forces tutorial.  #1310
+
+Example user functions:
+
+* Update ``gpCAM`` generators to work with latest interface.
+* Change ``one_d_func`` to ``norm_eval``. Works with multiple dimensions.  #1352 / #1354
+
+:Note:
+
+* Tests were run on Linux and MacOS with Python versions 3.9, 3.10, 3.11, 3.12
+* Heterogeneous workflows tested on Frontier (OLCF), Polaris (ALCF), and Perlmutter (NERSC).
+* Note that tests have been recently run on Aurora (ALCF), but the system was unavailable at time of release.
+* Tests were also run on Bebop and Improv LCRC systems.
+
+:Known Issues:
+
+* See known issues section in the documentation.
+
 Release 1.3.0
 --------------
 

README.rst

@@ -59,7 +59,7 @@ and an exit condition. Run the following four-worker example via ``python this_f
 
         gen_specs = GenSpecs(
             gen_f=uniform_random_sample,
-            outputs=[("x", float, (2,))],
+            outputs=[("x", float, 2)],
             user={
                 "gen_batch_size": 50,
                 "lb": np.array([-3, -2]),

docs/running_libE.rst

@@ -24,8 +24,13 @@ generator and simulator functions. Many :doc:`examples<examples/examples_index>`
 are available.
 
 There are currently three communication options for libEnsemble (determining how
-the Manager and Workers communicate). These are ``mpi``, ``local``, ``tcp``.
-The default is ``mpi``.
+the Manager and Workers communicate). These are ``local``, ``mpi``, ``tcp``.
+The default is ``local`` if ``nworkers`` is specified, otherwise ``mpi``.
+
+Note that ``local`` comms can be used on multi-node systems, where
+the :doc:`MPI executor<executor/overview>` is used to distribute MPI applications
+across the nodes. Indeed, this is the most commonly used option, even on large
+supercomputers.
 
 .. note::
     You do not need the ``mpi`` communication mode to use the
@@ -34,38 +39,12 @@ The default is ``mpi``.
 
 .. tab-set::
 
-    .. tab-item:: MPI Comms
-
-        This option uses mpi4py_ for the Manager/Worker communication. It is used automatically if
-        you run your libEnsemble calling script with an MPI runner such as::
-
-            mpirun -np N python myscript.py
-
-        where ``N`` is the number of processes. This will launch one manager and
-        ``N-1`` workers.
-
-        This option requires ``mpi4py`` to be installed to interface with the MPI on your system.
-        It works on a standalone system, and with both
-        :doc:`central and distributed modes<platforms/platforms_index>` of running libEnsemble on
-        multi-node systems.
-
-        It also potentially scales the best when running with many workers on HPC systems.
-
-        **Limitations of MPI mode**
-
-        If launching MPI applications from workers, then MPI is nested. **This is not
-        supported with Open MPI**. This can be overcome by using a proxy launcher
-        (see :doc:`Balsam<executor/balsam_2_executor>`). This nesting does work
-        with MPICH_ and its derivative MPI implementations.
-
-        It is also unsuitable to use this mode when running on the **launch** nodes of
-        three-tier systems (e.g., Summit). In that case ``local`` mode is recommended.
-
     .. tab-item:: Local Comms
 
         Uses Python's built-in multiprocessing_ module.
         The ``comms`` type ``local`` and number of workers ``nworkers`` may
         be provided in :ref:`libE_specs<datastruct-libe-specs>`.
+
         Then run::
 
             python myscript.py
@@ -78,12 +57,16 @@ The default is ``mpi``.
 
         This will launch one manager and ``N`` workers.
 
+        The following abbreviated line is equivalent to the above::
+
+            python myscript.py -n N
+
         libEnsemble will run on **one node** in this scenario. To
         :doc:`disallow this node<platforms/platforms_index>`
         from app-launches (if running libEnsemble on a compute node),
         set ``libE_specs["dedicated_mode"] = True``.
 
-        This mode is often used to run on a **launch** node of a three-tier
+        This mode can also be used to run on a **launch** node of a three-tier
         system (e.g., Summit), ensuring the whole compute-node allocation is available for
         launching apps. Make sure there are no imports of ``mpi4py`` in your Python scripts.
 
@@ -97,6 +80,33 @@ The default is ``mpi``.
         - In some scenarios, any import of ``mpi4py`` will cause this to break.
         - Does not have the potential scaling of MPI mode, but is sufficient for most users.
 
+    .. tab-item:: MPI Comms
+
+        This option uses mpi4py_ for the Manager/Worker communication. It is used automatically if
+        you run your libEnsemble calling script with an MPI runner such as::
+
+            mpirun -np N python myscript.py
+
+        where ``N`` is the number of processes. This will launch one manager and
+        ``N-1`` workers.
+
+        This option requires ``mpi4py`` to be installed to interface with the MPI on your system.
+        It works on a standalone system, and with both
+        :doc:`central and distributed modes<platforms/platforms_index>` of running libEnsemble on
+        multi-node systems.
+
+        It also potentially scales the best when running with many workers on HPC systems.
+
+        **Limitations of MPI mode**
+
+        If launching MPI applications from workers, then MPI is nested. **This is not
+        supported with Open MPI**. This can be overcome by using a proxy launcher
+        (see :doc:`Balsam<executor/balsam_2_executor>`). This nesting does work
+        with MPICH_ and its derivative MPI implementations.
+
+        It is also unsuitable to use this mode when running on the **launch** nodes of
+        three-tier systems (e.g., Summit). In that case ``local`` mode is recommended.
+
     .. tab-item:: TCP Comms
 
         Run the Manager on one system and launch workers to remote

examples/tutorials/forces_with_executor/forces_tutorial_notebook.ipynb

@@ -181,7 +181,7 @@
     "    task = exctr.submit(app_name=\"forces\", app_args=args, num_procs=1)\n",
     "\n",
     "    # Block until the task finishes\n",
-    "    task.wait(timeout=60)\n",
+    "    task.wait()\n",
     "\n",
     "    output, calc_status = read_output(sim_specs)\n",
     "\n",
@@ -232,11 +232,11 @@
     "import numpy as np\n",
     "from pprint import pprint\n",
     "\n",
-    "# from forces_simf import run_forces  # Sim func from current dir\n",
+    "# from forces_simf import run_forces  # Use is sim function is in a file\n",
     "\n",
     "from libensemble import Ensemble\n",
+    "from libensemble.specs import ExitCriteria, GenSpecs, LibeSpecs, SimSpecs\n",
     "from libensemble.gen_funcs.sampling import uniform_random_sample\n",
-    "from libensemble.tools import add_unique_random_streams\n",
     "from libensemble.executors import MPIExecutor\n",
     "\n",
     "# Initialize MPI Executor\n",
@@ -266,32 +266,27 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "nworkers = 2\n",
-    "\n",
     "# Global settings - including creating directories for each simulation\n",
-    "libE_specs = {\n",
-    "    \"nworkers\": nworkers,\n",
-    "    \"comms\": \"local\",\n",
-    "    \"sim_dirs_make\": True,\n",
-    "}\n",
-    "\n",
-    "# State the sim_f, inputs, outputs\n",
-    "sim_specs = {\n",
-    "    \"sim_f\": run_forces,\n",
-    "    \"in\": [\"x\"],  # Name of input for sim_f (defined in gen_specs[\"out\"])\n",
-    "    \"out\": [(\"energy\", float)],\n",
-    "}\n",
-    "\n",
-    "# State the gen_f, inputs, outputs, additional parameters\n",
-    "gen_specs = {\n",
-    "    \"gen_f\": uniform_random_sample,\n",
-    "    \"out\": [(\"x\", float, (1,))],\n",
-    "    \"user\": {\n",
+    "libE_specs = LibeSpecs(\n",
+    "    nworkers=2,\n",
+    "    sim_dirs_make=True,\n",
+    ")\n",
+    "\n",
+    "gen_specs = GenSpecs(\n",
+    "    gen_f=uniform_random_sample,\n",
+    "    outputs=[(\"x\", float, (1,))],\n",
+    "    user={\n",
     "        \"lb\": np.array([1000]),  # min particles\n",
     "        \"ub\": np.array([3000]),  # max particles\n",
     "        \"gen_batch_size\": 8,\n",
     "    },\n",
-    "}"
+    ")\n",
+    "\n",
+    "sim_specs = SimSpecs(\n",
+    "    sim_f=run_forces,\n",
+    "    inputs=[\"x\"],  # Name of input for sim_f (defined in gen_specs.outputs)\n",
+    "    outputs=[(\"energy\", float)],\n",
+    ")"
    ]
   },
   {
@@ -308,10 +303,7 @@
    "outputs": [],
    "source": [
     "# Instruct libEnsemble to exit after this many simulations\n",
-    "exit_criteria = {\"sim_max\": 8}\n",
-    "\n",
-    "# Seed random streams for each worker, particularly for gen_f\n",
-    "persis_info = add_unique_random_streams({}, nworkers + 1)\n",
+    "exit_criteria = ExitCriteria(sim_max=8)\n",
     "\n",
     "# Initialize ensemble object, passing executor.\n",
     "ensemble = Ensemble(\n",
@@ -320,8 +312,10 @@
     "    gen_specs=gen_specs,\n",
     "    sim_specs=sim_specs,\n",
     "    exit_criteria=exit_criteria,\n",
-    "    persis_info=persis_info,\n",
-    ")"
+    ")\n",
+    "\n",
+    "# Seed random streams for each worker, particularly for gen_f\n",
+    "ensemble.add_random_streams()"
    ]
   },
   {
@@ -559,19 +553,17 @@
     "input_file = \"forces_input\"\n",
     "\n",
     "# Add a field to libE_specs\n",
-    "libE_specs[\"sim_dir_copy_files\"] = [input_file]\n",
-    "ensemble.libE_specs = libE_specs\n",
-    "\n",
-    "ensemble.sim_specs = {\n",
-    "    \"sim_f\": run_forces_using_file,\n",
-    "    \"in\": [\"x\"],  # Name of input for sim_f (defined in gen_specs[\"out\"])\n",
-    "    \"out\": [(\"energy\", float)],\n",
-    "    \"user\": {\"input_filename\": input_file, \"input_names\": [\"particles\"]},\n",
-    "}\n",
+    "ensemble.libE_specs.sim_dir_copy_files = [input_file]\n",
     "\n",
+    "ensemble.sim_specs = SimSpecs(\n",
+    "    sim_f=run_forces_using_file,\n",
+    "    inputs=[\"x\"],  # Name of input for sim_f (defined in gen_specs.outputs)\n",
+    "    outputs=[(\"energy\", float)],\n",
+    "    user={\"input_filename\": input_file, \"input_names\": [\"particles\"]},\n",
+    ")\n",
     "\n",
     "# To reset random number seed in the generator\n",
-    "ensemble.persis_info = add_unique_random_streams({}, nworkers + 1)\n",
+    "ensemble.add_random_streams()\n",
     "\n",
     "# Clean up any previous outputs and launch libEnsemble\n",
     "cleanup()\n",
@@ -595,7 +587,9 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {},
+   "metadata": {
+    "scrolled": false
+   },
    "outputs": [],
    "source": [
     "! ls -l ensemble/sim*"

libensemble/tests/unit_tests/test_ensemble.py

@@ -22,7 +22,7 @@ def test_ensemble_parse_args_false():
     from libensemble.ensemble import Ensemble
     from libensemble.specs import LibeSpecs
 
-    # Ensemble(parse_args=False) by default, so these specs wont be overwritten:
+    # Ensemble(parse_args=False) by default, so these specs won't be overwritten:
     e = Ensemble(libE_specs={"comms": "local", "nworkers": 4})
     assert hasattr(e, "nworkers"), "nworkers should've passed from libE_specs to Ensemble class"
     assert isinstance(e.libE_specs, LibeSpecs), "libE_specs should've been cast to class"

libensemble/version.py

@@ -1 +1 @@
-__version__ = "1.3.0+dev"
+__version__ = "1.4.0"