Merge pull request #308 from MachineLearningLifeScience/fix/integer-inf

Defaults to None in `evaluation_budget`

Author: miguelgondu

src/poli/benchmarks/guacamol.py

@@ -85,7 +85,7 @@ def __init__(
         batch_size: Union[int, None] = None,
         parallelize: bool = False,
         num_workers: Union[int, None] = None,
-        evaluation_budget: int = float("inf"),
+        evaluation_budget: Union[int, None] = None,
     ) -> None:
         super().__init__(
             seed=seed,

src/poli/benchmarks/pmo.py

@@ -75,7 +75,7 @@ def __init__(
         batch_size: Union[int, None] = None,
         parallelize: bool = False,
         num_workers: Union[int, None] = None,
-        evaluation_budget: int = float("inf"),
+        evaluation_budget: int = None,
     ) -> None:
         super().__init__(
             string_representation=string_representation,

src/poli/benchmarks/toy_continuous_functions_benchmark.py

@@ -54,7 +54,7 @@ def __init__(
         batch_size: Union[int, None] = None,
         parallelize: bool = False,
         num_workers: Union[int, None] = None,
-        evaluation_budget: Union[int, List[int]] = float("inf"),
+        evaluation_budget: Union[int, List[int]] = None,
     ) -> None:
         super().__init__(
             seed=seed,
@@ -121,7 +121,7 @@ def __init__(
         batch_size: Union[int, None] = None,
         parallelize: bool = False,
         num_workers: Union[int, None] = None,
-        evaluation_budget: Union[int, List[int]] = float("inf"),
+        evaluation_budget: Union[int, List[int]] = None,
     ) -> None:
         super().__init__(
             seed,
@@ -174,7 +174,7 @@ def __init__(
         batch_size: Union[int, None] = None,
         parallelize: bool = False,
         num_workers: Union[int, None] = None,
-        evaluation_budget: Union[int, List[int]] = float("inf"),
+        evaluation_budget: Union[int, List[int]] = None,
     ) -> None:
         super().__init__(
             seed,

src/poli/core/abstract_benchmark.py

@@ -16,7 +16,7 @@ def __init__(
         batch_size: Union[int, None] = None,
         parallelize: bool = False,
         num_workers: Union[int, None] = None,
-        evaluation_budget: int = float("inf"),
+        evaluation_budget: int = None,
     ) -> None:
         self.seed = seed
         self.batch_size = batch_size

src/poli/core/abstract_black_box.py

@@ -2,6 +2,8 @@
 all objective functions should inherit.
 """
 
+from __future__ import annotations
+
 from multiprocessing import Pool, cpu_count
 from warnings import warn
 
@@ -30,7 +32,7 @@ class AbstractBlackBox:
         which uses half of the available CPU cores.
     evaluation_budget : int, optional
         The maximum number of evaluations allowed for the black box function.
-        Default is float("inf").
+        Default is None).
 
     Attributes
     ----------
@@ -71,10 +73,10 @@ class AbstractBlackBox:
 
     def __init__(
         self,
-        batch_size: int = None,
+        batch_size: int | None = None,
         parallelize: bool = False,
-        num_workers: int = None,
-        evaluation_budget: int = float("inf"),
+        num_workers: int | None = None,
+        evaluation_budget: int | None = None,
         force_isolation: bool = False,
     ):
         """
@@ -89,12 +91,14 @@ def __init__(
         num_workers : int, optional
             The number of workers for parallel execution, by default we use half the available CPUs.
         evaluation_budget : int, optional
-            The maximum number of evaluations allowed for the black box function, by default float("inf").
+            The maximum number of evaluations allowed for the black box function, by default it is None, which means no limit.
         """
         self.observer = None
         self.observer_info = None
         self.parallelize = parallelize
-        self.evaluation_budget = evaluation_budget
+        self.evaluation_budget = (
+            evaluation_budget if evaluation_budget is not None else float("inf")
+        )
         self.num_evaluations = 0
         self.force_isolation = force_isolation
 

src/poli/core/abstract_problem_factory.py

@@ -34,7 +34,7 @@ def create(
         batch_size: int = None,
         parallelize: bool = False,
         num_workers: int = None,
-        evaluation_budget: int = float("inf"),
+        evaluation_budget: int = None,
         force_isolation: bool = False,
     ) -> Problem:
         """

src/poli/core/chemistry/tdc_black_box.py

@@ -64,7 +64,7 @@ class TDCBlackBox(AbstractBlackBox):
 
     Methods
     -------
-    __init__(self, oracle_name, string_representation="SMILES", force_isolation=False, batch_size=None, parallelize=False, num_workers=None, evaluation_budget=float("inf"), **kwargs_for_oracle
+    __init__(self, oracle_name, string_representation="SMILES", force_isolation=False, batch_size=None, parallelize=False, num_workers=None, evaluation_budget=None, **kwargs_for_oracle
         Initializes a new instance of the abstract TDC class.
 
     References
@@ -83,7 +83,7 @@ def __init__(
         batch_size: int = None,
         parallelize: bool = False,
         num_workers: int = None,
-        evaluation_budget: int = float("inf"),
+        evaluation_budget: int = None,
         **kwargs_for_oracle,
     ):
         if parallelize:

src/poli/core/lambda_black_box.py

@@ -43,7 +43,7 @@ class LambdaBlackBox(AbstractBlackBox):
         which uses half of the available CPU cores.
     evaluation_budget : int, optional
         The maximum number of evaluations allowed for the black box function.
-        Default is float("inf").
+        Default is None).
     force_isolation : bool, optional
         Flag indicating whether to force isolation of the black
         box function. In this black box, this flag is ignored.
@@ -56,7 +56,7 @@ def __init__(
         batch_size=None,
         parallelize=False,
         num_workers=None,
-        evaluation_budget=float("inf"),
+        evaluation_budget=None,
         force_isolation=False,
     ):
         super().__init__(

src/poli/core/proteins/foldx_black_box.py

@@ -89,7 +89,7 @@ def __init__(
         batch_size: int = None,
         parallelize: bool = False,
         num_workers: int = None,
-        evaluation_budget: int = float("inf"),
+        evaluation_budget: int = None,
         wildtype_pdb_path: Union[Path, List[Path]] = None,
         alphabet: List[str] = None,
         experiment_id: str = None,

src/poli/core/util/isolation/isolated_black_box.py

@@ -8,7 +8,7 @@ def __init__(
         batch_size: int = None,
         parallelize: bool = False,
         num_workers: int = None,
-        evaluation_budget: int = float("inf"),
+        evaluation_budget: int = None,
         **kwargs_for_black_box,
     ):