refactor(adapters): wire cli through contract backends

Author: ErjieWu

deepks/cli/main.py

@@ -8,6 +8,28 @@
 from deepks.utils import load_yaml, deep_update
 
 
+_MODEL_BACKEND = None
+_PHYSICS_BACKEND = None
+
+
+def _get_model_backend():
+    global _MODEL_BACKEND
+    if _MODEL_BACKEND is None:
+        from deepks.io.adapters import CorrNetModelBackend
+
+        _MODEL_BACKEND = CorrNetModelBackend()
+    return _MODEL_BACKEND
+
+
+def _get_physics_backend():
+    global _PHYSICS_BACKEND
+    if _PHYSICS_BACKEND is None:
+        from deepks.io.adapters import PySCFPhysicsBackend
+
+        _PHYSICS_BACKEND = PySCFPhysicsBackend()
+    return _PHYSICS_BACKEND
+
+
 def main_cli(args=None):
     '''
         Main function for DeepKS running. Call subfunctions to realize.
@@ -74,8 +96,7 @@ def train_cli(args=None):
     else:
         argdict = vars(args)
 
-    from deepks.pipelines.train.train import main
-    main(**argdict)
+    _get_model_backend().train(**argdict)
 
 
 def test_cli(args=None):
@@ -118,8 +139,7 @@ def test_cli(args=None):
     else:
         argdict = vars(args)
 
-    from deepks.pipelines.train.test import main
-    main(**argdict)
+    _get_model_backend().evaluate(**argdict)
 
 
 def scf_cli(args=None):
@@ -184,8 +204,7 @@ def scf_cli(args=None):
         argdict = vars(args)
         argdict["scf_args"] = scf_args
 
-    from deepks.pipelines.scf.run import main
-    main(**argdict)
+    _get_physics_backend().run_scf(**argdict)
 
 
 def stats_cli(args=None):
@@ -230,8 +249,7 @@ def stats_cli(args=None):
     else:
         argdict = vars(args)
 
-    from deepks.pipelines.scf.stats import print_stats
-    print_stats(**argdict)
+    _get_physics_backend().collect_stats(**argdict)
 
 
 def iter_cli(args=None):

deepks/io/adapters/__init__.py

@@ -1 +1,15 @@
-"""Scaffold package for refactor architecture."""
+"""Adapter implementations wiring contracts to concrete backends."""
+
+__all__ = ["CorrNetModelBackend", "PySCFPhysicsBackend"]
+
+
+def __getattr__(name):
+	if name == "CorrNetModelBackend":
+		from .model_backend import CorrNetModelBackend
+
+		return CorrNetModelBackend
+	if name == "PySCFPhysicsBackend":
+		from .physics_backend import PySCFPhysicsBackend
+
+		return PySCFPhysicsBackend
+	raise AttributeError(f"module {__name__!r} has no attribute {name!r}")

deepks/io/adapters/model_backend.py

@@ -0,0 +1,22 @@
+"""Model backend adapter implementations for CLI/pipeline integration."""
+
+from deepks.core.contracts import ModelBackend
+from deepks.core.ml.eval.test import main as test_main
+from deepks.core.ml.train.train import main as train_main
+
+
+class CorrNetModelBackend(ModelBackend):
+    """Default ML backend wiring to current core ML entry points."""
+
+    def train(self, **kwargs):
+        return train_main(**kwargs)
+
+    def evaluate(self, **kwargs):
+        return test_main(**kwargs)
+
+    def predict(self, **kwargs):
+        model = kwargs.pop("model")
+        data = kwargs.pop("data")
+        if kwargs:
+            raise TypeError(f"unexpected predict kwargs: {sorted(kwargs.keys())}")
+        return model(data)

deepks/io/adapters/physics_backend.py

@@ -0,0 +1,15 @@
+"""Physics backend adapter implementations for CLI/pipeline integration."""
+
+from deepks.core.contracts import PhysicsBackend
+from deepks.core.physics.pyscf.run import main as scf_run_main
+from deepks.core.physics.pyscf.stats import print_stats
+
+
+class PySCFPhysicsBackend(PhysicsBackend):
+    """Default physics backend wiring to current PySCF-based entry points."""
+
+    def run_scf(self, **kwargs):
+        return scf_run_main(**kwargs)
+
+    def collect_stats(self, **kwargs):
+        return print_stats(**kwargs)