chemotools 0.1.16__tar.gz → 0.1.17rc0__tar.gz

{chemotools-0.1.16 → chemotools-0.1.17rc0}/.github/workflows/python-release.yml

@@ -9,6 +9,7 @@ jobs:
     runs-on: ubuntu-latest
     environment: release
     permissions:
+        contents: read
         id-token: write
 
     steps:
@@ -44,4 +45,16 @@ jobs:
 
       # 3. Publish to PyPI
       - name: Publish package distributions to PyPI
-        uses: pypa/gh-action-pypi-publish@release/v1
+        uses: pypa/gh-action-pypi-publish@release/v1
+
+      # 4. Create SBOM
+      - name: Create SBOM and attach to the release
+        run: uv run cyclonedx-py 'environment' --output-format=json --output-file=chemotools-${{ github.event.release.tag_name }}-sbom.json
+
+      # 5. Upload SBOM as a release asset
+      - name: Upload SBOM to release
+        uses: softprops/action-gh-release@v1
+        with:
+          files: chemotools-${{ github.event.release.tag_name }}-sbom.json
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}

{chemotools-0.1.16 → chemotools-0.1.17rc0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: chemotools
-Version: 0.1.16
+Version: 0.1.17rc0
 Summary: chemotools: A Python Package that Integrates Chemometrics and scikit-learn
 Author: Pau Cabaneros
 License-Expression: MIT
@@ -11,13 +11,6 @@ Requires-Dist: pandas<3,>=2.0.0
 Requires-Dist: polars<2,>=1.17.0
 Requires-Dist: pyarrow<21,>=18
 Requires-Dist: scikit-learn<2,>=1.4.0
-Provides-Extra: dev
-Requires-Dist: mypy<2,>=1.13.0; extra == 'dev'
-Requires-Dist: pandas-stubs<3,>=2.2.3.241126; extra == 'dev'
-Requires-Dist: pytest-cov>=6.3.0; extra == 'dev'
-Requires-Dist: pytest<9,>=8.3.0; extra == 'dev'
-Requires-Dist: ruff<0.9,>=0.8.0; extra == 'dev'
-Requires-Dist: scipy-stubs<2,>=1.15.1.0; extra == 'dev'
 Description-Content-Type: text/markdown
 
 ![chemotools](assets/images/banner_dark.png)

{chemotools-0.1.16 → chemotools-0.1.17rc0}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "chemotools"
-version = "0.1.16"
+version = "0.1.17c"
 description = "chemotools: A Python Package that Integrates Chemometrics and scikit-learn"
 authors = [{ name = "Pau Cabaneros" }]
 requires-python = ">=3.10"
@@ -14,11 +14,12 @@ dependencies = [
     "scikit-learn>=1.4.0,<2",
 ]
 
-[project.optional-dependencies]
+[dependency-groups]
 dev = [
-    "pytest>=8.3.0,<9",
+    "cyclonedx-bom>=7.1.0",
+    "pytest>=8.3.0",
     "pytest-cov>=6.3.0",
-    "ruff>=0.8.0,<0.9",
+    "ruff>=0.10.0",
     "mypy>=1.13.0,<2",
     "pandas-stubs>=2.2.3.241126,<3",
     "scipy-stubs>=1.15.1.0,<2",
@@ -38,3 +39,5 @@ filterwarnings = "always"
 module = ["sklearn", "sklearn.*", "setuptools", "setuptools.*"]
 ignore_missing_imports = true
 
+
+

{chemotools-0.1.16 → chemotools-0.1.17rc0}/tests/outliers/test_leverage.py

@@ -16,8 +16,8 @@ def test_leverage_calculation(dummy_data_loader):
     # Assert
     assert np.all(leverages >= 0), "Leverage values should be positive"
     assert np.sum(leverages) == 1, "Sum of leverage values should be 1"
-    assert np.isclose(
-        np.mean(leverages), 1 / len(X)
-    ), "Mean of leverage values should be 1/n_samples"
+    assert np.isclose(np.mean(leverages), 1 / len(X)), (
+        "Mean of leverage values should be 1/n_samples"
+    )
     assert np.isclose(leverages[0], 0.02940591986082612), "Leverage value mismatch"
     assert np.isclose(leverages[-1], 0.02936313351948305), "Leverage value mismatch"

{chemotools-0.1.16 → chemotools-0.1.17rc0}/tests/outliers/test_residuals.py

@@ -90,32 +90,32 @@ def test_outlier_detection_models(
     prediction_outlier = model.predict_residuals(test_point_outlier)[0]
 
     # Assert model attributes
-    assert (
-        model.confidence == kwargs["confidence"]
-    ), "Confidence value should match input"
-    assert np.isclose(
-        model.critical_value_, expected_critical_value
-    ), f"Critical value mismatch for {model_class.__name__} with {n_components} components"
+    assert model.confidence == kwargs["confidence"], (
+        "Confidence value should match input"
+    )
+    assert np.isclose(model.critical_value_, expected_critical_value), (
+        f"Critical value mismatch for {model_class.__name__} with {n_components} components"
+    )
     assert model.n_features_in_ == 3, "Number of input features should be 3"
-    assert (
-        model.n_components_ == n_components
-    ), f"Number of model components should be {n_components}"
+    assert model.n_components_ == n_components, (
+        f"Number of model components should be {n_components}"
+    )
     assert model.n_samples_ == 100, "Number of samples should be 100"
 
     # Assert predictions
-    assert (
-        prediction_inlier < model.critical_value_
-    ), "Test point should not be an outlier"
-    assert prediction_inlier < np.max(
-        residuals
-    ), "Prediction should be within residual range"
-    assert np.isclose(
-        prediction_inlier, expected_prediction_inlier
-    ), "Prediction value mismatch"
+    assert prediction_inlier < model.critical_value_, (
+        "Test point should not be an outlier"
+    )
+    assert prediction_inlier < np.max(residuals), (
+        "Prediction should be within residual range"
+    )
+    assert np.isclose(prediction_inlier, expected_prediction_inlier), (
+        "Prediction value mismatch"
+    )
     assert prediction_outlier > model.critical_value_, "Test point should be an outlier"
-    assert prediction_outlier > np.max(
-        residuals
-    ), "Prediction should be outside residual range"
-    assert np.isclose(
-        prediction_outlier, expected_prediction_outlier
-    ), "Prediction value mismatch"
+    assert prediction_outlier > np.max(residuals), (
+        "Prediction should be outside residual range"
+    )
+    assert np.isclose(prediction_outlier, expected_prediction_outlier), (
+        "Prediction value mismatch"
+    )

{chemotools-0.1.16 → chemotools-0.1.17rc0}/tests/outliers/test_studentized_residuals.py

@@ -15,16 +15,16 @@ def test_studentized_residuals(dummy_data_loader):
     studentized_residuals = stu_residuals.predict_residuals(X, y)
 
     # Assert
-    assert np.isclose(
-        np.mean(studentized_residuals), 0, atol=0.001
-    ), "Mean of studentized residuals should be 0"
-    assert np.isclose(
-        np.std(studentized_residuals), 1, atol=0.001
-    ), "Standard deviation of studentized residuals should be 1"
-    assert np.isclose(
-        studentized_residuals[0], -1.16998195, atol=0.001
-    ), "Studentized residual value mismatch"
-    assert np.isclose(
-        studentized_residuals[-1], 1.17827456, atol=0.001
-    ), "Studentized residual value mismatch"
+    assert np.isclose(np.mean(studentized_residuals), 0, atol=0.001), (
+        "Mean of studentized residuals should be 0"
+    )
+    assert np.isclose(np.std(studentized_residuals), 1, atol=0.001), (
+        "Standard deviation of studentized residuals should be 1"
+    )
+    assert np.isclose(studentized_residuals[0], -1.16998195, atol=0.001), (
+        "Studentized residual value mismatch"
+    )
+    assert np.isclose(studentized_residuals[-1], 1.17827456, atol=0.001), (
+        "Studentized residual value mismatch"
+    )
     assert studentized_residuals.shape == (100,), "Studentized residuals shape mismatch"