resolve conversation

deepmd/dpmodel/descriptor/dpa1.py

@@ -391,7 +391,7 @@ def slim_type_map(self, type_map: List[str]) -> None:
         """Change the type related params to slimmed ones, according to slimmed `type_map` and the original one in the model."""
         assert (
             self.type_map is not None
-        ), "'type_map' must be defined when serializing with slimmed type!"
+        ), "'type_map' must be defined when performing type slimming!"
         slim_index = get_index_between_two_maps(self.type_map, type_map)
         obj = self.se_atten
         obj.ntypes = len(type_map)

deepmd/dpmodel/descriptor/dpa2.py

@@ -547,7 +547,7 @@ def slim_type_map(self, type_map: List[str]) -> None:
         """Change the type related params to slimmed ones, according to slimmed `type_map` and the original one in the model."""
         assert (
             self.type_map is not None
-        ), "'type_map' must be defined when serializing with slimmed type!"
+        ), "'type_map' must be defined when performing type slimming!"
         slim_index = get_index_between_two_maps(self.type_map, type_map)
         self.type_map = type_map
         self.exclude_types = map_pair_exclude_types(self.exclude_types, slim_index)

deepmd/dpmodel/descriptor/se_e2_a.py

@@ -390,7 +390,7 @@ def serialize(self) -> dict:
         return {
             "@class": "Descriptor",
             "type": "se_e2_a",
-            "@version": 1,
+            "@version": 2,
             "rcut": self.rcut,
             "rcut_smth": self.rcut_smth,
             "sel": self.sel,
@@ -419,7 +419,7 @@ def serialize(self) -> dict:
     def deserialize(cls, data: dict) -> "DescrptSeA":
         """Deserialize from dict."""
         data = copy.deepcopy(data)
-        check_version_compatibility(data.pop("@version", 1), 1, 1)
+        check_version_compatibility(data.pop("@version", 1), 2, 1)
         data.pop("@class", None)
         data.pop("type", None)
         variables = data.pop("@variables")

deepmd/dpmodel/descriptor/se_r.py

@@ -316,7 +316,7 @@ def serialize(self) -> dict:
         return {
             "@class": "Descriptor",
             "type": "se_r",
-            "@version": 1,
+            "@version": 2,
             "rcut": self.rcut,
             "rcut_smth": self.rcut_smth,
             "sel": self.sel,
@@ -344,7 +344,7 @@ def serialize(self) -> dict:
     def deserialize(cls, data: dict) -> "DescrptSeR":
         """Deserialize from dict."""
         data = copy.deepcopy(data)
-        check_version_compatibility(data.pop("@version", 1), 1, 1)
+        check_version_compatibility(data.pop("@version", 1), 2, 1)
         data.pop("@class", None)
         data.pop("type", None)
         variables = data.pop("@variables")

deepmd/dpmodel/descriptor/se_t.py

@@ -320,7 +320,7 @@ def serialize(self) -> dict:
         return {
             "@class": "Descriptor",
             "type": "se_e3",
-            "@version": 1,
+            "@version": 2,
             "rcut": self.rcut,
             "rcut_smth": self.rcut_smth,
             "sel": self.sel,
@@ -345,7 +345,7 @@ def serialize(self) -> dict:
     def deserialize(cls, data: dict) -> "DescrptSeT":
         """Deserialize from dict."""
         data = copy.deepcopy(data)
-        check_version_compatibility(data.pop("@version", 1), 1, 1)
+        check_version_compatibility(data.pop("@version", 1), 2, 1)
         data.pop("@class", None)
         data.pop("type", None)
         variables = data.pop("@variables")

deepmd/dpmodel/fitting/dipole_fitting.py

@@ -161,7 +161,7 @@ def serialize(self) -> dict:
     @classmethod
     def deserialize(cls, data: dict) -> "GeneralFitting":
         data = copy.deepcopy(data)
-        check_version_compatibility(data.pop("@version", 1), 1, 1)
+        check_version_compatibility(data.pop("@version", 1), 2, 1)
         var_name = data.pop("var_name", None)
         assert var_name == "dipole"
         return super().deserialize(data)

deepmd/dpmodel/fitting/dos_fitting.py

@@ -74,7 +74,7 @@ def __init__(
     @classmethod
     def deserialize(cls, data: dict) -> "GeneralFitting":
         data = copy.deepcopy(data)
-        check_version_compatibility(data.pop("@version", 1), 1, 1)
+        check_version_compatibility(data.pop("@version", 1), 2, 1)
         data["numb_dos"] = data.pop("dim_out")
         data.pop("tot_ener_zero", None)
         data.pop("var_name", None)

deepmd/dpmodel/fitting/ener_fitting.py

@@ -74,7 +74,7 @@ def __init__(
     @classmethod
     def deserialize(cls, data: dict) -> "GeneralFitting":
         data = copy.deepcopy(data)
-        check_version_compatibility(data.pop("@version", 1), 1, 1)
+        check_version_compatibility(data.pop("@version", 1), 2, 1)
         data.pop("var_name")
         data.pop("dim_out")
         return super().deserialize(data)

deepmd/dpmodel/fitting/general_fitting.py

@@ -201,7 +201,8 @@ def slim_type_map(self, type_map: List[str]) -> None:
         """Change the type related params to slimmed ones, according to slimmed `type_map` and the original one in the model."""
         assert (
             self.type_map is not None
-        ), "'type_map' must be defined when serializing with slimmed type!"
+        ), "'type_map' must be defined when performing type slimming!"
+        assert self.mixed_types, "Only models in mixed types can perform type slimming!"
         slim_index = get_index_between_two_maps(self.type_map, type_map)
         self.type_map = type_map
         self.ntypes = len(type_map)
@@ -251,7 +252,7 @@ def serialize(self) -> dict:
         """Serialize the fitting to dict."""
         return {
             "@class": "Fitting",
-            "@version": 1,
+            "@version": 2,
             "var_name": self.var_name,
             "ntypes": self.ntypes,
             "dim_descrpt": self.dim_descrpt,

deepmd/dpmodel/fitting/invar_fitting.py

@@ -184,7 +184,7 @@ def serialize(self) -> dict:
     @classmethod
     def deserialize(cls, data: dict) -> "GeneralFitting":
         data = copy.deepcopy(data)
-        check_version_compatibility(data.pop("@version", 1), 1, 1)
+        check_version_compatibility(data.pop("@version", 1), 2, 1)
         return super().deserialize(data)
 
     def _net_out_dim(self):

deepmd/dpmodel/fitting/polarizability_fitting.py

@@ -192,7 +192,7 @@ def __getitem__(self, key):
     def serialize(self) -> dict:
         data = super().serialize()
         data["type"] = "polar"
-        data["@version"] = 2
+        data["@version"] = 3
         data["embedding_width"] = self.embedding_width
         data["old_impl"] = self.old_impl
         data["fit_diag"] = self.fit_diag
@@ -204,7 +204,7 @@ def serialize(self) -> dict:
     @classmethod
     def deserialize(cls, data: dict) -> "GeneralFitting":
         data = copy.deepcopy(data)
-        check_version_compatibility(data.pop("@version", 1), 2, 1)
+        check_version_compatibility(data.pop("@version", 1), 3, 1)
         var_name = data.pop("var_name", None)
         assert var_name == "polar"
         return super().deserialize(data)
@@ -226,7 +226,8 @@ def slim_type_map(self, type_map: List[str]) -> None:
         """Change the type related params to slimmed ones, according to slimmed `type_map` and the original one in the model."""
         assert (
             self.type_map is not None
-        ), "'type_map' must be defined when serializing with slimmed type!"
+        ), "'type_map' must be defined when performing type slimming!"
+        assert self.mixed_types, "Only models in mixed types can perform type slimming!"
         super().slim_type_map(type_map=type_map)
         slim_index = get_index_between_two_maps(self.type_map, type_map)
         self.scale = self.scale[slim_index]

deepmd/pt/model/descriptor/dpa1.py

@@ -419,7 +419,7 @@ def slim_type_map(self, type_map: List[str]) -> None:
         """Change the type related params to slimmed ones, according to slimmed `type_map` and the original one in the model."""
         assert (
             self.type_map is not None
-        ), "'type_map' must be defined when serializing with slimmed type!"
+        ), "'type_map' must be defined when performing type slimming!"
         slim_index = get_index_between_two_maps(self.type_map, type_map)
         obj = self.se_atten
         obj.ntypes = len(type_map)

deepmd/pt/model/descriptor/dpa2.py

@@ -350,7 +350,7 @@ def slim_type_map(self, type_map: List[str]) -> None:
         """Change the type related params to slimmed ones, according to slimmed `type_map` and the original one in the model."""
         assert (
             self.type_map is not None
-        ), "'type_map' must be defined when serializing with slimmed type!"
+        ), "'type_map' must be defined when performing type slimming!"
         slim_index = get_index_between_two_maps(self.type_map, type_map)
         self.type_map = type_map
         self.exclude_types = map_pair_exclude_types(self.exclude_types, slim_index)

deepmd/pt/model/descriptor/se_a.py

@@ -271,7 +271,7 @@ def serialize(self) -> dict:
         return {
             "@class": "Descriptor",
             "type": "se_e2_a",
-            "@version": 1,
+            "@version": 2,
             "rcut": obj.rcut,
             "rcut_smth": obj.rcut_smth,
             "sel": obj.sel,
@@ -300,7 +300,7 @@ def serialize(self) -> dict:
     @classmethod
     def deserialize(cls, data: dict) -> "DescrptSeA":
         data = data.copy()
-        check_version_compatibility(data.pop("@version", 1), 1, 1)
+        check_version_compatibility(data.pop("@version", 1), 2, 1)
         data.pop("@class", None)
         data.pop("type", None)
         variables = data.pop("@variables")

deepmd/pt/model/descriptor/se_r.py

@@ -386,7 +386,7 @@ def serialize(self) -> dict:
         return {
             "@class": "Descriptor",
             "type": "se_r",
-            "@version": 1,
+            "@version": 2,
             "rcut": self.rcut,
             "rcut_smth": self.rcut_smth,
             "sel": self.sel,
@@ -414,7 +414,7 @@ def serialize(self) -> dict:
     @classmethod
     def deserialize(cls, data: dict) -> "DescrptSeR":
         data = data.copy()
-        check_version_compatibility(data.pop("@version", 1), 1, 1)
+        check_version_compatibility(data.pop("@version", 1), 2, 1)
         variables = data.pop("@variables")
         embeddings = data.pop("embeddings")
         env_mat = data.pop("env_mat")

deepmd/pt/model/descriptor/se_t.py

@@ -301,7 +301,7 @@ def serialize(self) -> dict:
         return {
             "@class": "Descriptor",
             "type": "se_e3",
-            "@version": 1,
+            "@version": 2,
             "rcut": obj.rcut,
             "rcut_smth": obj.rcut_smth,
             "sel": obj.sel,
@@ -325,7 +325,7 @@ def serialize(self) -> dict:
     @classmethod
     def deserialize(cls, data: dict) -> "DescrptSeT":
         data = data.copy()
-        check_version_compatibility(data.pop("@version", 1), 1, 1)
+        check_version_compatibility(data.pop("@version", 1), 2, 1)
         data.pop("@class", None)
         data.pop("type", None)
         variables = data.pop("@variables")

deepmd/pt/model/task/dipole.py

@@ -132,7 +132,7 @@ def serialize(self) -> dict:
     @classmethod
     def deserialize(cls, data: dict) -> "GeneralFitting":
         data = copy.deepcopy(data)
-        check_version_compatibility(data.pop("@version", 1), 1, 1)
+        check_version_compatibility(data.pop("@version", 1), 2, 1)
         data.pop("var_name", None)
         return super().deserialize(data)
 

deepmd/pt/model/task/dos.py

@@ -101,7 +101,7 @@ def output_def(self) -> FittingOutputDef:
     @classmethod
     def deserialize(cls, data: dict) -> "DOSFittingNet":
         data = copy.deepcopy(data)
-        check_version_compatibility(data.pop("@version", 1), 1, 1)
+        check_version_compatibility(data.pop("@version", 1), 2, 1)
         data.pop("@class", None)
         data.pop("var_name", None)
         data.pop("tot_ener_zero", None)

deepmd/pt/model/task/ener.py

@@ -80,7 +80,7 @@ def __init__(
     @classmethod
     def deserialize(cls, data: dict) -> "GeneralFitting":
         data = copy.deepcopy(data)
-        check_version_compatibility(data.pop("@version", 1), 1, 1)
+        check_version_compatibility(data.pop("@version", 1), 2, 1)
         data.pop("var_name")
         data.pop("dim_out")
         return super().deserialize(data)

deepmd/pt/model/task/fitting.py

@@ -259,7 +259,8 @@ def slim_type_map(self, type_map: List[str]) -> None:
         """Change the type related params to slimmed ones, according to slimmed `type_map` and the original one in the model."""
         assert (
             self.type_map is not None
-        ), "'type_map' must be defined when serializing with slimmed type!"
+        ), "'type_map' must be defined when performing type slimming!"
+        assert self.mixed_types, "Only models in mixed types can perform type slimming!"
         slim_index = get_index_between_two_maps(self.type_map, type_map)
         self.type_map = type_map
         self.ntypes = len(type_map)
@@ -270,7 +271,7 @@ def serialize(self) -> dict:
         """Serialize the fitting to dict."""
         return {
             "@class": "Fitting",
-            "@version": 1,
+            "@version": 2,
             "var_name": self.var_name,
             "ntypes": self.ntypes,
             "dim_descrpt": self.dim_descrpt,

deepmd/pt/model/task/invar_fitting.py

@@ -139,7 +139,7 @@ def serialize(self) -> dict:
     @classmethod
     def deserialize(cls, data: dict) -> "GeneralFitting":
         data = copy.deepcopy(data)
-        check_version_compatibility(data.pop("@version", 1), 1, 1)
+        check_version_compatibility(data.pop("@version", 1), 2, 1)
         return super().deserialize(data)
 
     def output_def(self) -> FittingOutputDef:

deepmd/pt/model/task/polarizability.py

@@ -165,7 +165,8 @@ def slim_type_map(self, type_map: List[str]) -> None:
         """Change the type related params to slimmed ones, according to slimmed `type_map` and the original one in the model."""
         assert (
             self.type_map is not None
-        ), "'type_map' must be defined when serializing with slimmed type!"
+        ), "'type_map' must be defined when performing type slimming!"
+        assert self.mixed_types, "Only models in mixed types can perform type slimming!"
         super().slim_type_map(type_map=type_map)
         slim_index = get_index_between_two_maps(self.type_map, type_map)
         self.scale = self.scale[slim_index]
@@ -174,7 +175,7 @@ def slim_type_map(self, type_map: List[str]) -> None:
     def serialize(self) -> dict:
         data = super().serialize()
         data["type"] = "polar"
-        data["@version"] = 2
+        data["@version"] = 3
         data["embedding_width"] = self.embedding_width
         data["old_impl"] = self.old_impl
         data["fit_diag"] = self.fit_diag
@@ -186,7 +187,7 @@ def serialize(self) -> dict:
     @classmethod
     def deserialize(cls, data: dict) -> "GeneralFitting":
         data = copy.deepcopy(data)
-        check_version_compatibility(data.pop("@version", 1), 2, 1)
+        check_version_compatibility(data.pop("@version", 1), 3, 1)
         data.pop("var_name", None)
         return super().deserialize(data)