Merge pull request #1371 from Libensemble/release/v_1.4.0

Release/v 1.4.0

Author: shuds13

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]),

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*"