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deepmodeling · Nov 25, 2024 · 2b8afb5 · 2b8afb5
1 parent 52c8695
commit 2b8afb5
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Showing 48 changed files with 165 additions and 167 deletions.
diff --git a/deepmd/__init__.py b/deepmd/__init__.py
@@ -40,6 +40,6 @@ def DeepPotential(*args, **kwargs):
 
 
 __all__ = [
-    "__version__",
     "DeepPotential",
+    "__version__",
 ]
diff --git a/deepmd/common.py b/deepmd/common.py
@@ -35,13 +35,13 @@
 )
 
 __all__ = [
-    "select_idx_map",
-    "make_default_mesh",
-    "j_loader",
+    "VALID_ACTIVATION",
+    "VALID_PRECISION",
     "expand_sys_str",
     "get_np_precision",
-    "VALID_PRECISION",
-    "VALID_ACTIVATION",
+    "j_loader",
+    "make_default_mesh",
+    "select_idx_map",
 ]
 
 _PRECISION = Literal["default", "float16", "float32", "float64"]
@@ -63,9 +63,9 @@
 if TYPE_CHECKING:
     _DICT_VAL = TypeVar("_DICT_VAL")
     __all__ += [
+        "_ACTIVATION",
         "_DICT_VAL",
         "_PRECISION",
-        "_ACTIVATION",
     ]
 
 

diff --git a/deepmd/dpmodel/__init__.py b/deepmd/dpmodel/__init__.py
@@ -23,18 +23,18 @@
 )
 
 __all__ = [
-    "DPModelCommon",
-    "PRECISION_DICT",
     "DEFAULT_PRECISION",
-    "NativeOP",
-    "ModelOutputDef",
+    "PRECISION_DICT",
+    "DPModelCommon",
     "FittingOutputDef",
+    "ModelOutputDef",
+    "NativeOP",
     "OutputVariableDef",
-    "model_check_output",
     "fitting_check_output",
-    "get_reduce_name",
     "get_deriv_name",
     "get_hessian_name",
+    "get_reduce_name",
+    "model_check_output",
 ]
 
 

diff --git a/deepmd/dpmodel/atomic_model/__init__.py b/deepmd/dpmodel/atomic_model/__init__.py
@@ -44,14 +44,14 @@
 )
 
 __all__ = [
-    "make_base_atomic_model",
     "BaseAtomicModel",
     "DPAtomicModel",
-    "DPEnergyAtomicModel",
-    "PairTabAtomicModel",
-    "LinearEnergyAtomicModel",
-    "DPZBLLinearEnergyAtomicModel",
     "DPDOSAtomicModel",
-    "DPPolarAtomicModel",
     "DPDipoleAtomicModel",
+    "DPEnergyAtomicModel",
+    "DPPolarAtomicModel",
+    "DPZBLLinearEnergyAtomicModel",
+    "LinearEnergyAtomicModel",
+    "PairTabAtomicModel",
+    "make_base_atomic_model",
 ]
diff --git a/deepmd/dpmodel/common.py b/deepmd/dpmodel/common.py
@@ -221,10 +221,10 @@ def safe_cast_array(
 
 
 __all__ = [
-    "GLOBAL_NP_FLOAT_PRECISION",
+    "DEFAULT_PRECISION",
     "GLOBAL_ENER_FLOAT_PRECISION",
+    "GLOBAL_NP_FLOAT_PRECISION",
     "PRECISION_DICT",
     "RESERVED_PRECISON_DICT",
-    "DEFAULT_PRECISION",
     "NativeOP",
 ]
diff --git a/deepmd/dpmodel/descriptor/__init__.py b/deepmd/dpmodel/descriptor/__init__.py
@@ -28,13 +28,13 @@
 )
 
 __all__ = [
+    "DescrptDPA1",
+    "DescrptDPA2",
+    "DescrptHybrid",
     "DescrptSeA",
+    "DescrptSeAttenV2",
     "DescrptSeR",
     "DescrptSeT",
     "DescrptSeTTebd",
-    "DescrptDPA1",
-    "DescrptSeAttenV2",
-    "DescrptDPA2",
-    "DescrptHybrid",
     "make_base_descriptor",
 ]
diff --git a/deepmd/dpmodel/fitting/__init__.py b/deepmd/dpmodel/fitting/__init__.py
@@ -22,11 +22,11 @@
 )
 
 __all__ = [
-    "InvarFitting",
-    "make_base_fitting",
+    "DOSFittingNet",
     "DipoleFitting",
     "EnergyFittingNet",
+    "InvarFitting",
     "PolarFitting",
-    "DOSFittingNet",
     "PropertyFittingNet",
+    "make_base_fitting",
 ]
diff --git a/deepmd/dpmodel/model/__init__.py b/deepmd/dpmodel/model/__init__.py
@@ -29,9 +29,9 @@
 )
 
 __all__ = [
+    "DPModelCommon",
     "EnergyModel",
     "PropertyModel",
-    "DPModelCommon",
     "SpinModel",
     "make_model",
 ]
diff --git a/deepmd/dpmodel/utils/__init__.py b/deepmd/dpmodel/utils/__init__.py
@@ -36,27 +36,27 @@
 )
 
 __all__ = [
-    "EnvMat",
-    "make_multilayer_network",
-    "make_embedding_network",
-    "make_fitting_network",
+    "AtomExcludeMask",
     "EmbeddingNet",
+    "EnvMat",
     "FittingNet",
     "NativeLayer",
     "NativeNet",
     "NetworkCollection",
-    "load_dp_model",
-    "save_dp_model",
-    "traverse_model_dict",
-    "build_neighbor_list",
-    "nlist_distinguish_types",
-    "get_multiple_nlist_key",
+    "PairExcludeMask",
     "build_multiple_neighbor_list",
+    "build_neighbor_list",
     "extend_coord_with_ghosts",
-    "normalize_coord",
+    "get_multiple_nlist_key",
     "inter2phys",
+    "load_dp_model",
+    "make_embedding_network",
+    "make_fitting_network",
+    "make_multilayer_network",
+    "nlist_distinguish_types",
+    "normalize_coord",
     "phys2inter",
+    "save_dp_model",
     "to_face_distance",
-    "AtomExcludeMask",
-    "PairExcludeMask",
+    "traverse_model_dict",
 ]
diff --git a/deepmd/env.py b/deepmd/env.py
@@ -13,12 +13,12 @@
 import deepmd.lib
 
 __all__ = [
-    "GLOBAL_NP_FLOAT_PRECISION",
-    "GLOBAL_ENER_FLOAT_PRECISION",
-    "global_float_prec",
     "GLOBAL_CONFIG",
-    "SHARED_LIB_MODULE",
+    "GLOBAL_ENER_FLOAT_PRECISION",
+    "GLOBAL_NP_FLOAT_PRECISION",
     "SHARED_LIB_DIR",
+    "SHARED_LIB_MODULE",
+    "global_float_prec",
 ]
 
 log = logging.getLogger(__name__)

diff --git a/deepmd/infer/__init__.py b/deepmd/infer/__init__.py
@@ -10,10 +10,10 @@
 )
 
 __all__ = [
-    "DeepPot",
-    "calc_model_devi",
     "DeepEval",
+    "DeepPot",
     "DeepPotential",
+    "calc_model_devi",
 ]
 
 

diff --git a/deepmd/jax/descriptor/__init__.py b/deepmd/jax/descriptor/__init__.py
@@ -25,12 +25,12 @@
 )
 
 __all__ = [
+    "DescrptDPA1",
+    "DescrptDPA2",
+    "DescrptHybrid",
     "DescrptSeA",
+    "DescrptSeAttenV2",
     "DescrptSeR",
     "DescrptSeT",
     "DescrptSeTTebd",
-    "DescrptDPA1",
-    "DescrptSeAttenV2",
-    "DescrptDPA2",
-    "DescrptHybrid",
 ]
diff --git a/deepmd/jax/env.py b/deepmd/jax/env.py
@@ -18,7 +18,7 @@
 
 __all__ = [
     "jax",
+    "jax_export",
     "jnp",
     "nnx",
-    "jax_export",
 ]
diff --git a/deepmd/jax/fitting/__init__.py b/deepmd/jax/fitting/__init__.py
@@ -7,8 +7,8 @@
 )
 
 __all__ = [
-    "EnergyFittingNet",
     "DOSFittingNet",
     "DipoleFittingNet",
+    "EnergyFittingNet",
     "PolarFittingNet",
 ]
diff --git a/deepmd/jax/model/__init__.py b/deepmd/jax/model/__init__.py
@@ -19,10 +19,10 @@
 )
 
 __all__ = [
-    "EnergyModel",
-    "DPZBLLinearEnergyAtomicModel",
     "DOSModel",
+    "DPZBLLinearEnergyAtomicModel",
     "DipoleModel",
+    "EnergyModel",
     "PolarModel",
     "PropertyModel",
 ]
diff --git a/deepmd/pt/loss/__init__.py b/deepmd/pt/loss/__init__.py
@@ -22,11 +22,11 @@
 )
 
 __all__ = [
+    "DOSLoss",
     "DenoiseLoss",
-    "EnergyStdLoss",
     "EnergySpinLoss",
-    "TensorLoss",
-    "TaskLoss",
-    "DOSLoss",
+    "EnergyStdLoss",
     "PropertyLoss",
+    "TaskLoss",
+    "TensorLoss",
 ]
diff --git a/deepmd/pt/model/atomic_model/__init__.py b/deepmd/pt/model/atomic_model/__init__.py
@@ -47,11 +47,11 @@
     "BaseAtomicModel",
     "DPAtomicModel",
     "DPDOSAtomicModel",
+    "DPDipoleAtomicModel",
     "DPEnergyAtomicModel",
-    "DPPropertyAtomicModel",
-    "PairTabAtomicModel",
-    "LinearEnergyAtomicModel",
     "DPPolarAtomicModel",
-    "DPDipoleAtomicModel",
+    "DPPropertyAtomicModel",
     "DPZBLLinearEnergyAtomicModel",
+    "LinearEnergyAtomicModel",
+    "PairTabAtomicModel",
 ]
diff --git a/deepmd/pt/model/descriptor/__init__.py b/deepmd/pt/model/descriptor/__init__.py
@@ -43,18 +43,18 @@
 __all__ = [
     "BaseDescriptor",
     "DescriptorBlock",
-    "make_default_type_embedding",
+    "DescrptBlockRepformers",
     "DescrptBlockSeA",
     "DescrptBlockSeAtten",
-    "DescrptSeAttenV2",
-    "DescrptSeTTebd",
     "DescrptBlockSeTTebd",
-    "DescrptSeA",
-    "DescrptSeR",
-    "DescrptSeT",
     "DescrptDPA1",
     "DescrptDPA2",
     "DescrptHybrid",
+    "DescrptSeA",
+    "DescrptSeAttenV2",
+    "DescrptSeR",
+    "DescrptSeT",
+    "DescrptSeTTebd",
+    "make_default_type_embedding",
     "prod_env_mat",
-    "DescrptBlockRepformers",
 ]
diff --git a/deepmd/pt/model/model/__init__.py b/deepmd/pt/model/model/__init__.py
@@ -295,17 +295,17 @@ def get_model(model_params):
 
 __all__ = [
     "BaseModel",
-    "get_model",
+    "DOSModel",
     "DPModelCommon",
-    "EnergyModel",
+    "DPZBLModel",
     "DipoleModel",
-    "PolarModel",
-    "DOSModel",
+    "EnergyModel",
     "FrozenModel",
-    "SpinModel",
+    "LinearEnergyModel",
+    "PolarModel",
     "SpinEnergyModel",
-    "DPZBLModel",
-    "make_model",
+    "SpinModel",
+    "get_model",
     "make_hessian_model",
-    "LinearEnergyModel",
+    "make_model",
 ]
diff --git a/deepmd/pt/model/network/init.py b/deepmd/pt/model/network/init.py
@@ -130,10 +130,8 @@ def calculate_gain(nonlinearity, param=None):
     elif nonlinearity == "leaky_relu":
         if param is None:
             negative_slope = 0.01
-        elif (
-            not isinstance(param, bool)
-            and isinstance(param, int)
-            or isinstance(param, float)
+        elif (not isinstance(param, bool) and isinstance(param, int)) or isinstance(
+            param, float
         ):
             # True/False are instances of int, hence check above
             negative_slope = param

diff --git a/deepmd/pt/model/task/__init__.py b/deepmd/pt/model/task/__init__.py
@@ -29,14 +29,14 @@
 )
 
 __all__ = [
+    "BaseFitting",
+    "DOSFittingNet",
     "DenoiseNet",
     "DipoleFittingNet",
     "EnergyFittingNet",
     "EnergyFittingNetDirect",
     "Fitting",
-    "BaseFitting",
-    "TypePredictNet",
     "PolarFittingNet",
-    "DOSFittingNet",
     "PropertyFittingNet",
+    "TypePredictNet",
 ]
diff --git a/deepmd/pt/utils/__init__.py b/deepmd/pt/utils/__init__.py
@@ -6,6 +6,6 @@
 )
 
 __all__ = [
-    "PairExcludeMask",
     "AtomExcludeMask",
+    "PairExcludeMask",
 ]