Revert some changes

metatensor · Jul 19, 2024 · 121524e · 121524e
1 parent 1919dc1
commit 121524e
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Showing 5 changed files with 6 additions and 636 deletions.
diff --git a/llpr.ipynb b/llpr.ipynb
diff --git a/src/metatrain/experimental/soap_bpnn/model.py b/src/metatrain/experimental/soap_bpnn/model.py
@@ -300,7 +300,6 @@ def load_checkpoint(cls, path: Union[str, Path]) -> "SoapBpnn":
 
     def export(self) -> MetatensorAtomisticModel:
         dtype = next(self.parameters()).dtype
-        print(dtype)
         if dtype not in self.__supported_dtypes__:
             raise ValueError(f"unsupported dtype {self.dtype} for SoapBpnn")
 

diff --git a/tests/resources/llpr.py b/tests/resources/llpr.py
diff --git a/tests/resources/options.yaml b/tests/resources/options.yaml
@@ -3,33 +3,17 @@ seed: 42
 architecture:
   name: experimental.soap_bpnn
   training:
-    batch_size: 8
-    num_epochs: 100
-    log_interval: 1
+    batch_size: 2
+    num_epochs: 1
 
 training_set:
   systems:
-    read_from: train.xyz
+    read_from: qm9_reduced_100.xyz
     length_unit: angstrom
   targets:
     energy:
-      key: energy
+      key: U0
       unit: eV
 
-validation_set:
-  systems:
-    read_from: valid.xyz
-    length_unit: angstrom
-  targets:
-    energy:
-      key: energy
-      unit: eV
-
-test_set:
-  systems:
-    read_from: test.xyz
-    length_unit: angstrom
-  targets:
-    energy:
-      key: energy
-      unit: eV
+test_set: 0.5
+validation_set: 0.1
diff --git a/tests/resources/split.py b/tests/resources/split.py