More exhaustive tests

tests/cli/test_train_model.py

@@ -37,13 +37,23 @@ def test_train_explicit_validation_test(monkeypatch, tmp_path, output):
         RESOURCES_PATH / "options_explicit_valid_test.yaml",
         "options_explicit_valid_test.yaml",
     )
+    shutil.copy(
+        RESOURCES_PATH / "options_explicit_valid.yaml",
+        "options_explicit_valid.yaml",
+    )
+    shutil.copy(
+        RESOURCES_PATH / "options_explicit_test.yaml",
+        "options_explicit_test.yaml",
+    )
 
     structures = ase.io.read("qm9_reduced_100.xyz", ":")
     ase.io.write("train.xyz", structures[:50])
     ase.io.write("valid.xyz", structures[50:80])
     ase.io.write("test.xyz", structures[80:])
 
     command = ["metatensor-models", "train", "options_explicit_valid_test.yaml"]
+    command = ["metatensor-models", "train", "options_explicit_valid.yaml"]
+    command = ["metatensor-models", "train", "options_explicit_test.yaml"]
 
     if output is not None:
         command += ["-o", output]

tests/resources/options_explicit_test.yaml

@@ -0,0 +1,25 @@
+defaults:
+  - architecture: soap_bpnn  # architecture used to train the model
+  - _self_
+
+architecture:
+  training:
+      batch_size: 2
+      num_epochs: 1
+
+# Section defining the parameters for structure and target data
+training_set:
+  structures:
+    read_from: "train.xyz"
+  targets:
+    energy:
+      key: "U0"
+
+validation_set: 0.1
+
+test_set:
+  structures:
+    read_from: "test.xyz"
+  targets:
+    energy:
+      key: "U0"

tests/resources/options_explicit_valid.yaml

@@ -0,0 +1,25 @@
+defaults:
+  - architecture: soap_bpnn  # architecture used to train the model
+  - _self_
+
+architecture:
+  training:
+      batch_size: 2
+      num_epochs: 1
+
+# Section defining the parameters for structure and target data
+training_set:
+  structures:
+    read_from: "train.xyz"
+  targets:
+    energy:
+      key: "U0"
+
+validation_set:
+  structures:
+    read_from: "valid.xyz"
+  targets:
+    energy:
+      key: "U0"
+
+test_set: 0.1