Added utils to load/save crns, implement __call__ dunder for evaluato…

…rs and ReactionNetwork

src/care/__init__.py

@@ -1,4 +1,5 @@
 # import juliacall  # to avoid segfaults
+from pickle import load, dump
 
 from care.constants import *
 from care.crn.surface import Surface
@@ -8,6 +9,14 @@
 from care.crn.utils.blueprint import gen_blueprint
 from care.crn.templates.dissociation import dissociate
 
+def load_crn(file_path: str) -> ReactionNetwork:
+    with open(file_path, "rb") as f:
+        return load(f)
+
+def save_crn(crn: ReactionNetwork, file_path: str):
+    with open(file_path, "wb") as f:
+        dump(crn, f)
+
 __all__ = [
     "Intermediate",
     "ElementaryReaction",
@@ -16,5 +25,7 @@
     "ReactionMechanism",
     "gen_blueprint",
     "dissociate",
+    "load_crn", 
+    "save_crn",
 ]
 __version__ = "1.0.0"

src/care/crn/reaction_network.py

@@ -170,6 +170,9 @@ def __add__(self, other):
             return new_net
         else:
             raise TypeError("Can only add ReactionNetwork to ReactionNetwork")
+
+    def __call__(self, *args, **kwargs):
+        return self.run_microkinetic(*args, **kwargs)
 
     @classmethod
     def from_dict(cls, net_dict: dict):

src/care/evaluators/energy_estimator.py

@@ -16,6 +16,10 @@ class IntermediateEnergyEstimator(ABC):
     @abstractmethod
     def __init__(self):
         pass
+
+    @abstractmethod
+    def __call__(self, inter: Intermediate, surf: Optional[Surface] = None) -> None:
+        self.eval(inter, surf)
 
     @property
     @abstractmethod
@@ -54,6 +58,10 @@ class ReactionEnergyEstimator(ABC):
     @abstractmethod
     def __init__(self):
         pass
+
+    @abstractmethod
+    def __call__(self, reaction: ElementaryReaction) -> None:
+        self.eval(reaction)
 
     @property
     @abstractmethod

src/care/evaluators/gamenet_uq/interface.py

@@ -58,6 +58,14 @@ def __init__(
             self.db = connect(dft_db_path)
         else:
             self.db = None
+
+    def __call__(self, 
+                 intermediate: Intermediate, 
+                 **kwargs) -> None:
+        if isinstance(intermediate, Intermediate):
+            self.eval(intermediate, **kwargs)
+        else:
+            return NotImplementedError("Input must be an Intermediate object.")
 
     def adsorbate_domain(self):
         return ADSORBATE_ELEMS
@@ -244,6 +252,10 @@ def __repr__(self) -> str:
         return (
             f"GAME-Net-UQ ({int(self.num_params/1000)}K params, device={self.device})"
         )
+
+    def __call__(self, 
+                 rxn: ElementaryReaction) -> None:
+        self.eval(rxn)
 
     def calc_reaction_energy(self, reaction: ElementaryReaction) -> None:
         """