From v1json

.gitignore

@@ -8,10 +8,9 @@ dptb/tests/**/*.traj
 dptb/tests/**/out*/*
 examples/_*
 *.dat
-*.vasp
 *log*
 dptb/tests/data/**/out*/config_*.json
-
+bandstructure.npy
 dptb/tests/data/hBN/data/set.0/xdat2.traj
 dptb/tests/data/postrun/run_config.json
 dptb/tests/data/test_all/test_config.json

dptb/entrypoints/train.py

@@ -98,54 +98,59 @@ def train(
     # since here we want to output jdata as a config file to inform the user what model options are used, we need to update the jdata
 
     torch.set_default_dtype(getattr(torch, jdata["common_options"]["dtype"]))
-
+    
     if restart or init_model:
+
         f = restart if restart else init_model
-        f = torch.load(f)
-
-        if jdata.get("model_options", None) is None:
-            jdata["model_options"] = f["config"]["model_options"]
-
-        # update basis
-        basis = f["config"]["common_options"]["basis"]
-        # nnsk
-        if len(f["config"]["model_options"])==1 and f["config"]["model_options"].get("nnsk") != None:
-            for asym, orb in jdata["common_options"]["basis"].items():
-                assert asym in basis.keys(), f"Atom {asym} not found in model's basis"
-                if orb != basis[asym]:
-                    log.info(f"Initializing Orbital {orb} of Atom {asym} from {basis[asym]}")
-            # we have the orbitals in jdata basis correct, now we need to make sure all atom in basis are also contained in jdata basis
-            for asym, orb in basis.items():
-                if asym not in jdata["common_options"]["basis"].keys():
-                    jdata["common_options"]["basis"][asym] = orb # add the atomtype in the checkpoint but not in the jdata basis, because it will be used to build the orbital mapper for dataset
-        else: # not nnsk
-            for asym, orb in jdata["common_options"]["basis"].items():
-                assert asym in basis.keys(), f"Atom {asym} not found in model's basis"
-                assert orb == basis[asym], f"Orbital {orb} of Atom {asym} not consistent with the model's basis, which is only allowed in nnsk training"
-
-            jdata["common_options"]["basis"] = basis
 
-        # update model options and train_options
-        if restart:
-            # 
-            if jdata.get("train_options", None) is not None:
-                for obj in Trainer.object_keys:
-                    if jdata["train_options"].get(obj) != f["config"]["train_options"].get(obj):
-                        log.warning(f"{obj} in config file is not consistent with the checkpoint, using the one in checkpoint")
-                        jdata["train_options"][obj] = f["config"]["train_options"][obj]
-            else:
-                jdata["train_options"] = f["config"]["train_options"]
-
-            if jdata.get("model_options", None) is None or jdata["model_options"] != f["config"]["model_options"]:
-                log.warning("model_options in config file is not consistent with the checkpoint, using the one in checkpoint")
-                jdata["model_options"] = f["config"]["model_options"] # restart does not allow to change model options
+        if f.split(".")[-1] == "json":
+            assert not restart, "json model can not be used as restart! should be a checkpoint file"
         else:
-            # init model mode, allow model_options change
-            if jdata.get("train_options", None) is None:
-                jdata["train_options"] = f["config"]["train_options"]
-            if jdata.get("model_options") is None:
+            f = torch.load(f)
+
+            if jdata.get("model_options", None) is None:
                 jdata["model_options"] = f["config"]["model_options"]
-        del f
+
+            # update basis
+            basis = f["config"]["common_options"]["basis"]
+            # nnsk
+            if len(f["config"]["model_options"])==1 and f["config"]["model_options"].get("nnsk") != None:
+                for asym, orb in jdata["common_options"]["basis"].items():
+                    assert asym in basis.keys(), f"Atom {asym} not found in model's basis"
+                    if orb != basis[asym]:
+                        log.info(f"Initializing Orbital {orb} of Atom {asym} from {basis[asym]}")
+                # we have the orbitals in jdata basis correct, now we need to make sure all atom in basis are also contained in jdata basis
+                for asym, orb in basis.items():
+                    if asym not in jdata["common_options"]["basis"].keys():
+                        jdata["common_options"]["basis"][asym] = orb # add the atomtype in the checkpoint but not in the jdata basis, because it will be used to build the orbital mapper for dataset
+            else: # not nnsk
+                for asym, orb in jdata["common_options"]["basis"].items():
+                    assert asym in basis.keys(), f"Atom {asym} not found in model's basis"
+                    assert orb == basis[asym], f"Orbital {orb} of Atom {asym} not consistent with the model's basis, which is only allowed in nnsk training"
+
+                jdata["common_options"]["basis"] = basis
+
+            # update model options and train_options
+            if restart:
+                # 
+                if jdata.get("train_options", None) is not None:
+                    for obj in Trainer.object_keys:
+                        if jdata["train_options"].get(obj) != f["config"]["train_options"].get(obj):
+                            log.warning(f"{obj} in config file is not consistent with the checkpoint, using the one in checkpoint")
+                            jdata["train_options"][obj] = f["config"]["train_options"][obj]
+                else:
+                    jdata["train_options"] = f["config"]["train_options"]
+
+                if jdata.get("model_options", None) is None or jdata["model_options"] != f["config"]["model_options"]:
+                    log.warning("model_options in config file is not consistent with the checkpoint, using the one in checkpoint")
+                    jdata["model_options"] = f["config"]["model_options"] # restart does not allow to change model options
+            else:
+                # init model mode, allow model_options change
+                if jdata.get("train_options", None) is None:
+                    jdata["train_options"] = f["config"]["train_options"]
+                if jdata.get("model_options") is None:
+                    jdata["model_options"] = f["config"]["model_options"]
+            del f
     else:
         j_must_have(jdata, "model_options")
         j_must_have(jdata, "train_options")

dptb/nn/build.py

@@ -3,6 +3,7 @@
 from dptb.nn.nnsk import NNSK
 import torch
 from dptb.utils.tools import j_must_have
+import copy
 
 log = logging.getLogger(__name__)
 
@@ -135,7 +136,31 @@ def build_model(run_options, model_options: dict={}, common_options: dict={}, st
             # mix model can be initilized with a mixed reference model or a nnsk model.
             model = MIX.from_reference(checkpoint, **model_options, **common_options)  
 
-    if model.model_options != model_options:
-        # log.error("The model options are not consistent with the checkpoint, using the one in the checkpoint.")
-        raise ValueError("The model options are not consistent with the checkpoint, using the one in the checkpoint.")
+    for k, v in model.model_options.items():
+        if k not in model_options:
+            log.warning(f"The model options {k} is not defined in input model_options, set to {v}.")
+        else:
+            deep_dict_difference(k, v, model_options)
+
     return model
+
+
+def deep_dict_difference(base_key, expected_value, model_options):
+    """
+    递归地记录嵌套字典中的选项差异。
+
+    :param base_key: 基础键名，用于构建警告消息的前缀。
+    :param expected_value: 期望的值，可能是字典或非字典类型。
+    :param model_options: 用于比较的模型选项字典。
+    """
+    target_dict= copy.deepcopy(model_options) # 防止修改原始字典
+    if isinstance(expected_value, dict):
+        for subk, subv in expected_value.items():
+            if subk not in target_dict.get(base_key, {}):
+                log.warning(f"The model option {subk} in {base_key} is not defined in input model_options, set to {subv}.")
+            else:
+                target2 = copy.deepcopy(target_dict[base_key])
+                deep_dict_difference(f"{subk}", subv, target2)
+    else:
+        if expected_value != target_dict[base_key]:
+            log.warning(f"The model option {base_key} is set to {expected_value}, but in input it is {target_dict[base_key]}, make sure it it correct!")

dptb/nn/deeptb.py

@@ -329,6 +329,7 @@ def __init__(
             transform=False,
             )
         self.idp = self.nnsk.idp
+        assert not self.nnsk.push, "The push option is not supported in the mixed model. The push option is only supported in the nnsk model."
 
         self.model_options = self.nnsk.model_options
         self.model_options.update(self.dptb.model_options)

dptb/nn/nnsk.py

@@ -30,7 +30,7 @@ def __init__(
             device: Union[str, torch.device] = torch.device("cpu"),
             transform: bool = True,
             freeze: bool = False,
-            push: Dict=None,
+            push: Union[bool,dict]=False,
             std: float = 0.01,
             **kwargs,
             ) -> None:
@@ -179,7 +179,7 @@ def forward(self, data: AtomicDataDict.Type) -> AtomicDataDict.Type:
         #         reflect_params[:,self.idp_sk.pair_maps[k],:] += params[:,self.idp_sk.pair_maps[k_r],:]
         #     self.strain_param.data = reflect_params + params
 
-        if self.push is not None:
+        if self.push is not None and self.push is not False:
             if abs(self.push.get("rs_thr")) + abs(self.push.get("rc_thr")) + abs(self.push.get("w_thr")) > 0:
                 self.push_decay(**self.push)
 
@@ -305,7 +305,7 @@ def from_reference(
         dtype: Union[str, torch.dtype]=None, 
         device: Union[str, torch.device]=None,
         push: Dict=None,
-        freeze: bool = None,
+        freeze: bool = False,
         std: float = 0.01,
         **kwargs,
         ):
@@ -332,7 +332,8 @@ def from_reference(
             for k,v in common_options.items():
                 assert v is not None, f"You need to provide {k} when you are initializing a model from a json file."
             for k,v in nnsk.items():
-                assert v is not None, f"You need to provide {k} when you are initializing a model from a json file."
+                if k != 'push':
+                    assert v is not None, f"You need to provide {k} when you are initializing a model from a json file."
 
             v1_model = j_loader(checkpoint)
             model = cls._from_model_v1(
@@ -349,7 +350,7 @@ def from_reference(
                 if v is None:
                     common_options[k] = f["config"]["common_options"][k]
             for k,v in nnsk.items():
-                if v is None and not k is "push" :
+                if v is None and k != "push" :
                     nnsk[k] = f["config"]["model_options"]["nnsk"][k]
 
             model = cls(**common_options, **nnsk)
@@ -458,6 +459,9 @@ def _from_model_v1(
         dtype: Union[str, torch.dtype] = torch.float32, 
         device: Union[str, torch.device] = torch.device("cpu"),
         std: float = 0.01,
+        freeze: bool = False,
+        push: Union[bool,None,dict] = False,
+        **kwargs
         ):
         # could support json file and .pth file checkpoint of nnsk
 
@@ -477,7 +481,8 @@ def _from_model_v1(
         idp_sk.get_orbpair_maps()
         idp_sk.get_skonsite_maps()
 
-        nnsk_model = cls(basis=basis, idp_sk=idp_sk, dtype=dtype, device=device, onsite=onsite, hopping=hopping, overlap=overlap, std=std)
+        nnsk_model = cls(basis=basis, idp_sk=idp_sk,  onsite=onsite,
+                          hopping=hopping, overlap=overlap, std=std,freeze=freeze, push=push, dtype=dtype, device=device,)
 
         onsite_param = v1_model["onsite"]
         hopping_param = v1_model["hopping"]

dptb/tests/data/json_model/AlAs.vasp

@@ -0,0 +1,10 @@
+Primitive Cell
+  1.000000
+    0.00000000000000    2.83790087700000    2.83790087700000
+    2.83790087700000    0.00000000000000    2.83790087700000
+    2.83790087700000    2.83790087700000    0.00000000000000
+  Al  As
+   1   1
+DIRECT
+    0.0000000000000000    0.0000000000000000    0.0000000000000000    Al1
+    0.7500000000000000    0.7500000000000000    0.7500000000000000    As1