Test hypers in architecture tests

Author: pfebrer

src/metatrain/deprecated/nanopet/tests/test_functionality.py

@@ -16,6 +16,10 @@
 
 from . import DEFAULT_HYPERS, MODEL_HYPERS
 
+def test_valid_defaults():
+ """Tests that the default hypers pass the architecture options check."""
+ hypers = OmegaConf.create(DEFAULT_HYPERS)
+ check_architecture_options(name="deprecated.nanopet", options=OmegaConf.to_container(hypers))
 
 def test_nanopet_padding():
  """Tests that the model predicts the same energy independently of the

src/metatrain/experimental/flashmd/tests/test_functionality.py

@@ -2,16 +2,21 @@
 import torch
 from metatensor.torch import Labels, TensorBlock, TensorMap
 from metatomic.torch import ModelOutput, System
+from omegaconf import OmegaConf
 
 from metatrain.experimental.flashmd.model import FlashMD
-from metatrain.utils.architectures import get_default_hypers
+from metatrain.utils.architectures import get_default_hypers, check_architecture_options
 from metatrain.utils.data import DatasetInfo
 from metatrain.utils.data.target_info import TargetInfo
 from metatrain.utils.neighbor_lists import (
  get_requested_neighbor_lists,
  get_system_with_neighbor_lists,
 )
 
+def test_valid_defaults():
+ """Tests that the default hypers pass the architecture options check."""
+ hypers = OmegaConf.create(get_default_hypers("experimental.flashmd"))
+ check_architecture_options(name="experimental.flashmd", options=OmegaConf.to_container(hypers))
 
 @pytest.mark.filterwarnings("ignore:custom data:UserWarning")
 def test_forward():

src/metatrain/gap/tests/test_functionality.py

@@ -0,0 +1,8 @@
+from . import DEFAULT_HYPERS
+from metatrain.utils.architectures import check_architecture_options
+from omegaconf import OmegaConf
+
+def test_valid_defaults():
+ """Tests that the default hypers pass the architecture options check."""
+ hypers = OmegaConf.create(DEFAULT_HYPERS)
+ check_architecture_options(name="gap", options=OmegaConf.to_container(hypers))

src/metatrain/pet/tests/test_functionality.py

@@ -17,6 +17,10 @@
 
 from . import DEFAULT_HYPERS, MODEL_HYPERS
 
+def test_valid_defaults():
+ """Tests that the default hypers pass the architecture options check."""
+ hypers = OmegaConf.create(DEFAULT_HYPERS)
+ check_architecture_options(name="pet", options=OmegaConf.to_container(hypers))
 
 def test_prediction():
  """Tests the basic functionality of the forward pass of the model."""

src/metatrain/soap_bpnn/tests/test_functionality.py

@@ -21,6 +21,10 @@
 
 from . import DEFAULT_HYPERS, MODEL_HYPERS
 
+def test_valid_defaults():
+ """Tests that the default hypers pass the architecture options check."""
+ hypers = OmegaConf.create(DEFAULT_HYPERS)
+ check_architecture_options(name="soap_bpnn", options=OmegaConf.to_container(hypers))
 
 def test_prediction_subset_elements():
  """Tests that the model can predict on a subset of the elements it was trained

tests/utils/test_architectures.py

@@ -35,13 +35,15 @@ def test_find_all_architectures():
 def test_get_architecture_path():
  assert get_architecture_path("soap_bpnn") == PACKAGE_ROOT / "soap_bpnn"
 
-
-@pytest.mark.parametrize("name", find_all_architectures())
-def test_get_default_hypers(name):
- """Test that architecture hypers for all arches can be loaded."""
- if name == "llpr":
- # Skip this architecture as it is not a valid architecture but a wrapper
- return
+def test_get_default_hypers():
+ """Test that architecture default hypers can be loaded.
+ 
+ We use soap_bpnn as the test architecture to see if the function works.
+ Other architectures might have dependencies, and therefore loading their
+ default hypers could fail. The loading of default hypers should be
+ tested in the tests of each architecture.
+ """
+ name = "soap_bpnn"
  default_hypers = get_default_hypers(name)
  assert type(default_hypers) is dict
  assert default_hypers["name"] == name
@@ -79,7 +81,6 @@ def test_check_architecture_name_deprecated():
  [
  PACKAGE_ROOT / "soap_bpnn",
  PACKAGE_ROOT / "soap_bpnn" / "__init__.py",
- PACKAGE_ROOT / "soap_bpnn" / "default-hypers.yaml",
  ],
 )
 def test_get_architecture_name(path_type, path):
@@ -99,13 +100,15 @@ def test_get_architecture_name_err_no_such_arch():
  with pytest.raises(ValueError, match=match):
  get_architecture_name(path)
 
-
-@pytest.mark.parametrize("name", find_all_architectures())
-def test_check_valid_default_architecture_options(name):
- """Test that all default hypers are according to the provided schema."""
- if name == "llpr":
- # Skip this architecture as it is not a valid architecture but a wrapper
- return
+def test_check_valid_default_architecture_options():
+ """Test that validating architecture options works.
+ 
+ We use soap_bpnn as the test architecture to see if the function works.
+ Other architectures might have dependencies, and therefore loading their
+ default hypers could fail. The loading of default hypers should be
+ tested in the tests of each architecture.
+ """
+ name = "soap_bpnn"
  options = get_default_hypers(name)
  check_architecture_options(name=name, options=options)