Solve some UT

deepmodeling · Dec 13, 2024 · ff4650e · ff4650e
1 parent 13e1911
commit ff4650e
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Showing 13 changed files with 37 additions and 3 deletions.
diff --git a/checkpoint b/checkpoint
@@ -0,0 +1 @@
+model.ckpt-1.pt
diff --git a/deepmd/pt/loss/property.py b/deepmd/pt/loss/property.py
@@ -56,6 +56,8 @@ def __init__(
         self.property_name = property_name
         assert self.task_dim == sum(property_dim)
         self.property_name_dim_mapping = dict(zip(property_name, property_dim))
+        self.out_bias = kwargs.get("out_bias", None)
+        self.out_std = kwargs.get("out_std", None)
 
     def forward(self, input_dict, model, label, natoms, learning_rate=0.0, mae=False):
         """Return loss on properties .
@@ -94,8 +96,8 @@ def forward(self, input_dict, model, label, natoms, learning_rate=0.0, mae=False
         label["property"] = torch.cat(concat_property, dim=1)
         assert label["property"].shape == (nbz, self.task_dim)
 
-        out_std = model.atomic_model.out_std[0][0]
-        out_bias = model.atomic_model.out_bias[0][0]
+        out_std = model.atomic_model.out_std[0][0] if self.out_std is None else torch.tensor(self.out_std,device=env.DEVICE)
+        out_bias = model.atomic_model.out_bias[0][0] if self.out_bias is None else torch.tensor(self.out_bias,device=env.DEVICE)
         assert len(out_std.shape) == 1
         assert out_std.shape[0] == self.task_dim
 

diff --git a/source/tests/pt/model/test_permutation.py b/source/tests/pt/model/test_permutation.py
@@ -331,6 +331,7 @@
     "fitting_net": {
         "type": "property",
         "task_dim": 3,
+        "property_name": ["band_property"],
         "neuron": [24, 24, 24],
         "resnet_dt": True,
         "bias_method": "normal",

diff --git a/source/tests/pt/property/double/nopbc b/source/tests/pt/property/double/nopbc
diff --git a/source/tests/pt/property/double/set.000000/band_property.npy b/source/tests/pt/property/double/set.000000/band_property.npy
diff --git a/source/tests/pt/property/double/set.000000/coord.npy b/source/tests/pt/property/double/set.000000/coord.npy
diff --git a/source/tests/pt/property/double/set.000000/real_atom_types.npy b/source/tests/pt/property/double/set.000000/real_atom_types.npy
diff --git a/source/tests/pt/property/double/type.raw b/source/tests/pt/property/double/type.raw
@@ -0,0 +1,20 @@
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diff --git a/source/tests/pt/property/double/type_map.raw b/source/tests/pt/property/double/type_map.raw
@@ -0,0 +1,4 @@
+H
+C
+N
+O
diff --git a/source/tests/pt/property/input.json b/source/tests/pt/property/input.json
@@ -27,6 +27,7 @@
     "fitting_net": {
       "type": "property",
       "intensive": true,
+      "property_name": "band_property",
       "task_dim": 3,
       "neuron": [
         100,
@@ -48,6 +49,8 @@
   },
   "loss": {
     "type": "property",
+    "property_name": "band_property",
+    "property_dim": [3],
     "_comment": " that's all"
   },
   "training": {

diff --git a/...t/property/single/set.000000/property.npy → ...perty/single/set.000000/band_property.npy b/...t/property/single/set.000000/property.npy → ...perty/single/set.000000/band_property.npy
diff --git a/source/tests/pt/test_training.py b/source/tests/pt/test_training.py
@@ -464,7 +464,7 @@ def setUp(self) -> None:
         property_input = str(Path(__file__).parent / "property/input.json")
         with open(property_input) as f:
             self.config_property = json.load(f)
-        prop_data_file = [str(Path(__file__).parent / "property/single")]
+        prop_data_file = [str(Path(__file__).parent / "property/double")]
         self.config_property["training"]["training_data"]["systems"] = prop_data_file
         self.config_property["training"]["validation_data"]["systems"] = prop_data_file
         self.config_property["model"]["descriptor"] = deepcopy(model_dpa1["descriptor"])

diff --git a/source/tests/universal/dpmodel/loss/test_loss.py b/source/tests/universal/dpmodel/loss/test_loss.py
@@ -193,6 +193,9 @@ def LossParamProperty():
     }
     input_dict = {
         "key_to_pref_map": key_to_pref_map,
+        "property_dim": [2],
+        "out_bias": [0,0],
+        "out_std": [1,1],
         "task_dim": 2,
     }
     return input_dict
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@@ -0,0 +1,4 @@
+    H
+    C
+    N
+    O