move hyper consts to unified places

pyproject.toml

@@ -12,7 +12,7 @@ dependencies = [
     "ase",
     "torch",
     "hydra-core",
-    "rascaline-torch @ git+https://github.com/luthaf/rascaline#subdirectory=python/rascaline-torch",
+    #"rascaline-torch @ git+https://github.com/luthaf/rascaline#subdirectory=python/rascaline-torch",
     "metatensor-core",
     "metatensor-operations",
     "metatensor-torch",

src/metatensor/models/soap_bpnn/__init__.py

@@ -1,12 +1,2 @@
-from .model import Model  # noqa: F401
-from .train import train  # noqa: F401
-
-from metatensor.models import ARCHITECTURE_CONFIG_PATH
-from omegaconf import OmegaConf
-
-DEAFAULT_HYPERS = OmegaConf.to_container(
-    OmegaConf.load(ARCHITECTURE_CONFIG_PATH / "soap_bpnn.yaml")
-)
-
-DEFAULT_MODEL_HYPERS = DEAFAULT_HYPERS["model"]
-DEFAULT_TRAIN_HYPERS = DEAFAULT_HYPERS["train"]
+from .model import Model, DEFAULT_MODEL_HYPERS  # noqa: F401
+from .train import train, DEFAULT_TRAINING_HYPERS  # noqa: F401

src/metatensor/models/soap_bpnn/model.py

@@ -4,11 +4,18 @@
 import rascaline.torch
 import torch
 from metatensor.torch import Labels, TensorBlock, TensorMap
+from omegaconf import OmegaConf
 
-from . import DEFAULT_MODEL_HYPERS
+from .. import ARCHITECTURE_CONFIG_PATH
 from ..utils.composition import apply_composition_contribution
 
 
+DEAFAULT_HYPERS = OmegaConf.to_container(
+    OmegaConf.load(ARCHITECTURE_CONFIG_PATH / "soap_bpnn.yaml")
+)
+
+DEFAULT_MODEL_HYPERS = DEAFAULT_HYPERS["model"]
+
 ARCHITECTURE_NAME = "soap_bpnn"
 
 

src/metatensor/models/soap_bpnn/tests/test_functionality.py

@@ -2,17 +2,15 @@
 import rascaline.torch
 import torch
 
-from metatensor.models.soap_bpnn import Model
-
-from . import DEAFAULT_HYPERS
+from metatensor.models.soap_bpnn import DEFAULT_MODEL_HYPERS, Model
 
 
 def test_prediction_subset():
     """Tests that the model can predict on a subset
     of the elements it was trained on."""
 
     all_species = [1, 6, 7, 8]
-    soap_bpnn = Model(all_species, DEAFAULT_HYPERS["model"]).to(torch.float64)
+    soap_bpnn = Model(all_species, DEFAULT_MODEL_HYPERS).to(torch.float64)
 
     structure = ase.Atoms("O2", positions=[[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]])
     soap_bpnn([rascaline.torch.systems_to_torch(structure)])

src/metatensor/models/soap_bpnn/tests/test_invariance.py

@@ -4,16 +4,16 @@
 import rascaline.torch
 import torch
 
-from metatensor.models.soap_bpnn import Model
+from metatensor.models.soap_bpnn import DEFAULT_MODEL_HYPERS, Model
 
-from . import DATASET_PATH, DEAFAULT_HYPERS
+from . import DATASET_PATH
 
 
 def test_rotational_invariance():
     """Tests that the model is rotationally invariant."""
 
     all_species = [1, 6, 7, 8]
-    soap_bpnn = Model(all_species, DEAFAULT_HYPERS["model"]).to(torch.float64)
+    soap_bpnn = Model(all_species, DEFAULT_MODEL_HYPERS).to(torch.float64)
 
     structure = ase.io.read(DATASET_PATH)
     original_structure = copy.deepcopy(structure)

src/metatensor/models/soap_bpnn/tests/test_regression.py

@@ -2,11 +2,16 @@
 import rascaline.torch
 import torch
 
-from metatensor.models.soap_bpnn import Model, train
+from metatensor.models.soap_bpnn import (
+    DEFAULT_MODEL_HYPERS,
+    DEFAULT_TRAINING_HYPERS,
+    Model,
+    train,
+)
 from metatensor.models.utils.data import Dataset
 from metatensor.models.utils.data.readers import read_structures, read_targets
 
-from . import DATASET_PATH, DEAFAULT_HYPERS
+from . import DATASET_PATH
 
 
 torch.manual_seed(0)
@@ -16,7 +21,7 @@ def test_regression_init():
     """Perform a regression test on the model at initialization"""
 
     all_species = [1, 6, 7, 8]
-    soap_bpnn = Model(all_species, DEAFAULT_HYPERS["model"]).to(torch.float64)
+    soap_bpnn = Model(all_species, DEFAULT_MODEL_HYPERS).to(torch.float64)
 
     # Predict on the first fivestructures
     structures = ase.io.read(DATASET_PATH, ":5")
@@ -42,11 +47,11 @@ def test_regression_train():
     targets = read_targets(DATASET_PATH, "U0")
 
     dataset = Dataset(structures, targets)
-    soap_bpnn = Model(dataset.all_species, DEAFAULT_HYPERS["model"]).to(torch.float64)
+    soap_bpnn = Model(dataset.all_species, DEFAULT_MODEL_HYPERS).to(torch.float64)
 
-    hypers = DEAFAULT_HYPERS.copy()
-    hypers["training"]["num_epochs"] = 2
-    train(soap_bpnn, dataset, hypers["training"])
+    hypers = DEFAULT_TRAINING_HYPERS.copy()
+    hypers["num_epochs"] = 2
+    train(soap_bpnn, dataset, hypers)
 
     # Predict on the first five structures
     output = soap_bpnn(structures[:5])

src/metatensor/models/soap_bpnn/tests/test_torchscript.py

@@ -1,13 +1,11 @@
 import torch
 
-from metatensor.models.soap_bpnn import Model
-
-from . import DEAFAULT_HYPERS
+from metatensor.models.soap_bpnn import DEFAULT_MODEL_HYPERS, Model
 
 
 def test_torchscript():
     """Tests that the model can be jitted."""
 
     all_species = [1, 6, 7, 8]
-    soap_bpnn = Model(all_species, DEAFAULT_HYPERS["model"]).to(torch.float64)
+    soap_bpnn = Model(all_species, DEFAULT_MODEL_HYPERS).to(torch.float64)
     torch.jit.script(soap_bpnn)

src/metatensor/models/soap_bpnn/train.py

@@ -8,11 +8,10 @@
 from ..utils.composition import calculate_composition_weights
 from ..utils.data import collate_fn
 from ..utils.model_io import save_model
+from .model import DEAFAULT_HYPERS
 
 
-DEFAULT_TRAINING_HYPERS = OmegaConf.to_container(
-    OmegaConf.load(ARCHITECTURE_CONFIG_PATH / "soap_bpnn.yaml")
-)["training"]
+DEFAULT_TRAINING_HYPERS = DEAFAULT_HYPERS["training"]
 
 logger = logging.getLogger(__name__)