进一步实现 interface

src/heurams/kernel/particles/__init__.py

@@ -1,7 +1,7 @@
 from .electron import Electron
 from .nucleon import Nucleon
 from .orbital import Orbital
-from .atom import Atom
+from .atom import Atom, atom_registry
 from .probe import probe_all, probe_by_filename
 from .loader import load_nucleon, load_electron
 
@@ -14,4 +14,5 @@ __all__ = [
     "probe_by_filename",
     "load_nucleon",
     "load_electron",
+    "atom_registry",
 ]

src/heurams/kernel/particles/atom.py

@@ -6,6 +6,7 @@ import pathlib
 import typing
 import toml
 import json
+import bidict
 
 class AtomRegister(TypedDict):
     nucleon: Nucleon
@@ -17,6 +18,7 @@ class AtomRegister(TypedDict):
     orbital: Orbital
     orbital_path: pathlib.Path
     orbital_fmt: str
+    runtime: dict
 
 class Atom():
     """
@@ -29,6 +31,7 @@ class Atom():
 
     def __init__(self, ident = ""):
         self.ident = ident
+        atom_registry[ident] = self
         self.register: AtomRegister = { # type: ignore
             "nucleon": None,
             "nucleon_path": None,
@@ -76,4 +79,6 @@ class Atom():
 
     @staticmethod
     def placeholder():
-        return (Electron.placeholder(), Nucleon.placeholder(), {})
+        return (Electron.placeholder(), Nucleon.placeholder(), {})
+    
+atom_registry: bidict.bidict[str, Atom] = bidict.bidict()

src/heurams/kernel/particles/loader.py

@@ -23,4 +23,4 @@ def load_electron(path: pathlib.Path, fmt = "json"):
         lst = list()
         for item, attr in dictdata.items():
             lst.append(Electron(hasher.hash(item), attr))
-        return lst
+        return lst