Merge branch 'main' into pydantic

optimas/explorations/base.py

@@ -1,21 +1,23 @@
 """Contains the definition of the base Exploration class."""
 
 import os
+import glob
 import json
 from typing import Optional, Union
 
 import numpy as np
 
 from libensemble.libE import libE
-from libensemble.tools import save_libE_output, add_unique_random_streams
+from libensemble.tools import add_unique_random_streams
 from libensemble.alloc_funcs.start_only_persistent import only_persistent_gens
 from libensemble.executors.mpi_executor import MPIExecutor
-from libensemble.resources.resources import Resources
-from libensemble.executors.executor import Executor
-from libensemble.logger import LogConfig
 
 from optimas.generators.base import Generator
 from optimas.evaluators.base import Evaluator
+from optimas.utils.logger import get_logger
+
+
+logger = get_logger(__name__)
 
 
 class Exploration():
@@ -44,6 +46,14 @@ class Exploration():
         history file to disk. By default equals to ``sim_workers``.
     exploration_dir_path : str, optional.
         Path to the exploration directory. By default, ``'./exploration'``.
+    resume : bool, optional
+        Whether the exploration should resume from a previous run in the same
+        `exploration_dir_path`. If `True`, the exploration will continue from
+        the last evaluation of the previous run until the total number of
+        evaluations (including those of the previous run) reaches `max_evals`.
+        There is no need to provide the `history` path (it will be ignored).
+        If `False` (default value), the exploration will raise an error if
+        the `exploration_dir_path` already exists.
     libe_comms :  {'local', 'mpi'}, optional.
         The communication mode for libEnseble. Determines whether to use
         Python ``multiprocessing`` (local mode) or MPI for the communication
@@ -64,6 +74,7 @@ def __init__(
         history: Optional[str] = None,
         history_save_period: Optional[int] = None,
         exploration_dir_path: Optional[str] = './exploration',
+        resume: Optional[bool] = False,
         libe_comms: Optional[str] = 'local'
     ) -> None:
         self.generator = generator
@@ -77,16 +88,41 @@ def __init__(
             self.history_save_period = history_save_period
         self.exploration_dir_path = exploration_dir_path
         self.libe_comms = libe_comms
-        self._load_history(history)
+        self._n_evals = 0
+        self._resume = resume
+        self._history_file_name = 'exploration_history_after_evaluation_{}'
+        self._load_history(history, resume)
         self._create_alloc_specs()
         self._create_executor()
         self._initialize_evaluator()
         self._set_default_libe_specs()
 
-    def run(self) -> None:
-        """Run the exploration."""
+    def run(
+        self,
+        n_evals: Optional[int] = None
+    ) -> None:
+        """Run the exploration.
+
+        Parameters
+        ----------
+        n_evals : int, optional
+            Number of evaluations to run. If not given, the exploration will
+            run until the number of evaluations reaches `max_evals`.
+        """
         # Set exit criteria to maximum number of evaluations.
-        exit_criteria = {'sim_max': self.max_evals}
+        remaining_evals = self.max_evals - self._n_evals
+        if remaining_evals < 1:
+            raise ValueError(
+                'The maximum number or evaluations has been reached.'
+            )
+        if n_evals is None:
+            sim_max = remaining_evals
+        else:
+            sim_max = min(n_evals, remaining_evals)
+        exit_criteria = {'sim_max': sim_max}
+
+        # Get initial number of generator trials.
+        n_trials_initial = self.generator.n_trials
 
         # Create persis_info.
         persis_info = add_unique_random_streams({}, self.sim_workers + 2)
@@ -98,9 +134,13 @@ def run(self) -> None:
         else:
             self.libE_specs['zero_resource_workers'] = [1]
 
+        if self._n_evals > 0:
+            self.libE_specs['reuse_output_dir'] = True
+
         # Get gen_specs and sim_specs.
         run_params = self.evaluator.get_run_params()
-        gen_specs = self.generator.get_gen_specs(self.sim_workers, run_params)
+        gen_specs = self.generator.get_gen_specs(self.sim_workers, run_params,
+                                                 sim_max)
         sim_specs = self.evaluator.get_sim_specs(
             self.generator.varying_parameters,
             self.generator.objectives,
@@ -127,23 +167,20 @@ def run(self) -> None:
         # Update generator with the one received from libE.
         self.generator._update(persis_info[1]['generator'])
 
+        # Update number of evaluation in this exploration.
+        n_trials_final = self.generator.n_trials
+        self._n_evals += n_trials_final - n_trials_initial
+
         # Determine if current rank is master.
         if self.libE_specs["comms"] == "local":
             is_master = True
-            nworkers = self.sim_workers + 1
         else:
             from mpi4py import MPI
             is_master = (MPI.COMM_WORLD.Get_rank() == 0)
-            nworkers = MPI.COMM_WORLD.Get_size() - 1
 
         # Save history.
         if is_master:
-            save_libE_output(
-                history, persis_info, __file__, nworkers,
-                dest_path=os.path.abspath(self.exploration_dir_path))
-
-        # Reset state of libEnsemble.
-        self._reset_libensemble()
+            self._save_history()
 
     def _create_executor(self) -> None:
         """Create libEnsemble executor."""
@@ -155,9 +192,25 @@ def _initialize_evaluator(self) -> None:
 
     def _load_history(
         self,
-        history: Union[str, np.ndarray, None]
+        history: Union[str, np.ndarray, None],
+        resume: Optional[bool] = False,
     ) -> None:
         """Load history file."""
+        # To resume an exploration, get history file from previous run.
+        if resume:
+            if history is not None:
+                logger.info(
+                    'The `history` argument is ignored when `resume=True`. '
+                    'The exploration will resume using the most recent '
+                    'history file.'
+                )
+            history = self._get_most_recent_history_file_path()
+            if history is None:
+                raise ValueError(
+                    'Previous history file not found. '
+                    'Cannot resume exploration.'
+                )
+        # Read file.
         if isinstance(history, str):
             if os.path.exists(history):
                 # Load array.
@@ -173,8 +226,43 @@ def _load_history(
         # Incorporate history into generator.
         if history is not None:
             self.generator.incorporate_history(history)
+        # When resuming an exploration, update evaluations counter.
+        if resume:
+            self._n_evals = history.size
         self.history = history
 
+    def _save_history(self):
+        """Save history array to file."""
+        filename = self._history_file_name.format(self._n_evals)
+        exploration_dir_path = os.path.abspath(self.exploration_dir_path)
+        file_path = os.path.join(exploration_dir_path, filename)
+        if not os.path.isfile(filename):
+            old_files = os.path.join(
+                exploration_dir_path, self._history_file_name.format("*"))
+            for old_file in glob.glob(old_files):
+                os.remove(old_file)
+            np.save(file_path, self.history)
+
+    def _get_most_recent_history_file_path(self):
+        """Get path of most recently saved history file."""
+        old_exploration_history_files = glob.glob(
+            os.path.join(
+                os.path.abspath(self.exploration_dir_path),
+                self._history_file_name.format("*")
+            )
+        )
+        old_libe_history_files = glob.glob(
+            os.path.join(
+                os.path.abspath(self.exploration_dir_path),
+                'libE_history_{}'.format("*")
+            )
+        )
+        old_files = old_exploration_history_files + old_libe_history_files
+        if old_files:
+            file_evals = [int(file.split('_')[-1][:-4]) for file in old_files]
+            i_max_evals = np.argmax(np.array(file_evals))
+            return old_files[i_max_evals]
+
     def _set_default_libe_specs(self) -> None:
         """Set default exploration libe_specs."""
         libE_specs = {}
@@ -209,6 +297,9 @@ def _set_default_libe_specs(self) -> None:
         libE_specs['use_workflow_dir'] = True
         libE_specs['workflow_dir_path'] = self.exploration_dir_path
 
+        # Ensure evaluations of last batch are sent back to the generator.
+        libE_specs["final_gen_send"] = True
+
         # get specs from generator and evaluator
         gen_libE_specs = self.generator.get_libe_specs()
         ev_libE_specs = self.evaluator.get_libe_specs()
@@ -247,19 +338,3 @@ def _save_generator_parameters(self):
         file_path = os.path.join(main_dir, 'generator_parameters.json')
         with open(file_path, 'w') as file:
             file.write(json.dumps(params))
-
-    def _reset_libensemble(self) -> None:
-        """Reset the state of libEnsemble.
-
-        After calling `libE`, some libEnsemble attributes do not come back to
-        their original states. This leads to issues if another `Exploration`
-        run is launched within the same script. This method resets the
-        necessary libEnsemble attributes to their original state.
-        """
-        if Resources.resources is not None:
-            del Resources.resources
-            Resources.resources = None
-        if Executor.executor is not None:
-            del Executor.executor
-            Executor.executor = None
-        LogConfig.config.logger_set = False

optimas/gen_functions.py

@@ -38,9 +38,13 @@ def persistent_generator(H, persis_info, gen_specs, libE_info):
 
     ps = PersistentSupport(libE_info, EVAL_GEN_TAG)
 
+    # Maximum number of total evaluations to generate.
+    max_evals = gen_specs['user']['max_evals']
+
     # Number of points to generate initially.
-    number_of_gen_points = gen_specs['user']['gen_batch_size']
+    number_of_gen_points = min(gen_specs['user']['gen_batch_size'], max_evals)
 
+    n_gens = 0
     n_failed_gens = 0
 
     # Receive information from the manager (or a STOP_TAG)
@@ -68,6 +72,7 @@ def persistent_generator(H, persis_info, gen_specs, libE_info):
                 H_o['num_procs'][i] = run_params["num_procs"]
                 H_o['num_gpus'][i] = run_params["num_gpus"]
 
+        n_gens += np.sum(H_o['num_procs'] != 0)
         n_failed_gens = np.sum(H_o['num_procs'] == 0)
         H_o = H_o[H_o['num_procs'] > 0]
 
@@ -88,7 +93,7 @@ def persistent_generator(H, persis_info, gen_specs, libE_info):
                 # Register trial with unknown SEM
                 generator.tell([trial])
             # Set the number of points to generate to that number:
-            number_of_gen_points = n + n_failed_gens
+            number_of_gen_points = min(n + n_failed_gens, max_evals - n_gens)
             n_failed_gens = 0
         else:
             number_of_gen_points = 0

optimas/generators/ax/developer/multitask.py

@@ -128,11 +128,12 @@ def __init__(
     def get_gen_specs(
         self,
         sim_workers: int,
-        run_params: dict
+        run_params: Dict,
+        sim_max: int
     ) -> Dict:
         """Get the libEnsemble gen_specs."""
         # Get base specs.
-        gen_specs = super().get_gen_specs(sim_workers, run_params)
+        gen_specs = super().get_gen_specs(sim_workers, run_params, sim_max)
         # Add task to output parameters.
         max_length = max([len(self.lofi_task.name), len(self.hifi_task.name)])
         gen_specs['out'].append(('task', str, max_length))

optimas/generators/base.py

@@ -116,6 +116,10 @@ def gpu_id(self):
     def dedicated_resources(self):
         return self._dedicated_resources
 
+    @property
+    def n_trials(self):
+        return len(self._trials)
+
     def ask(
         self,
         n_trials: int
@@ -244,14 +248,20 @@ def save_model_to_file(self) -> None:
     def get_gen_specs(
         self,
         sim_workers: int,
-        run_params: dict
+        run_params: Dict,
+        max_evals: int
     ) -> Dict:
         """Get the libEnsemble gen_specs.
 
         Parameters
         ----------
         sim_workers : int
             Total number of parallel simulation workers.
+        run_params : dict
+            Dictionary containing the number of processes and gpus
+            required.
+        max_evals : int
+            Maximum number of evaluations to generate.
         """
         self._prepare_to_send()
         gen_specs = {
@@ -281,7 +291,9 @@ def get_gen_specs(
                 # GPU in which to run generator.
                 'gpu_id': self._gpu_id,
                 # num of procs and gpus required
-                'run_params': run_params
+                'run_params': run_params,
+                # Maximum number of evaluations to generate.
+                'max_evals': max_evals
             }
         }
         return gen_specs

pyproject.toml

@@ -23,7 +23,7 @@ classifiers = [
     'Programming Language :: Python :: 3.11',
 ]
 dependencies = [
-    'libensemble >= 0.10.2',
+    'libensemble >= 1.0.0',
     'jinja2',
     'ax-platform >= 0.2.9',
     'mpi4py',