diff --git a/.github/workflows/deliver.yml b/.github/workflows/deliver.yml new file mode 100644 index 0000000..dc65c6e --- /dev/null +++ b/.github/workflows/deliver.yml @@ -0,0 +1,29 @@ +name: Deliver results +on: [push] # for now, to get latest results + +jobs: + make-plot: + runs-on: ubuntu-latest + + steps: + - name: Checkout the code + uses: actions/checkout@v6 + + - name: Install pixi + uses: prefix-dev/setup-pixi@v0.9.3 + with: + pixi-version: v0.62.2 # good to pin this since pixi is not 1.0 yet! + + - name: run analysis + run: | + cd analysis + pixi run pkoffee analyze --data-file coffee_productivity.csv --output fitted_models.toml --show-rankings + pixi run pkoffee plot --data-file coffee_productivity.csv --models fitted_models.toml --output analysis.png --y-max 7 + + - name: upload results + uses: actions/upload-artifact@v6 + with: + name: results + path: | + analysis/analysis.png + analysis/fitted_models.toml diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml new file mode 100644 index 0000000..ea31165 --- /dev/null +++ b/.github/workflows/test.yml @@ -0,0 +1,46 @@ +name: Test Matrix +on: [push] + +jobs: + code-quality: + runs-on: ubuntu-latest + + steps: + - name: Checkout the code + uses: actions/checkout@v6 + + - name: Install pixi + uses: prefix-dev/setup-pixi@v0.9.3 + with: + pixi-version: v0.62.2 # good to pin this since pixi is not 1.0 yet! + + # - name: look for syntax errors with ruff + # run: pixi run ruff check + + unit-tests: + runs-on: ${{ matrix.os }} + needs: code-quality # don't bother running tests if code-checks fails. + + strategy: + fail-fast: false # don't stop all jobs if one fails + matrix: + os: + - ubuntu-latest + - macos-latest + - windows-latest + environment: + - test + - test314 + - test312 + + steps: + - name: Checkout the code + uses: actions/checkout@v6 + + - name: Install pixi + uses: prefix-dev/setup-pixi@v0.9.3 + with: + pixi-version: v0.62.2 + environments: ${{ matrix.environment }} + + - run: pixi run -e ${{ matrix.environment }} pytest diff --git a/pixi.lock b/pixi.lock index 578f558..c8bd0c8 100644 --- a/pixi.lock +++ b/pixi.lock @@ -11,12 +11,13 @@ environments: - conda: https://prefix.dev/conda-forge/linux-64/_libgcc_mutex-0.1-conda_forge.tar.bz2 - conda: https://prefix.dev/conda-forge/linux-64/_openmp_mutex-4.5-2_gnu.tar.bz2 - conda: https://prefix.dev/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_2.conda + - conda: https://prefix.dev/conda-forge/linux-64/alsa-lib-1.2.15.3-hb03c661_0.conda - conda: https://prefix.dev/conda-forge/noarch/anyio-4.12.1-pyhcf101f3_0.conda - conda: https://prefix.dev/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://prefix.dev/conda-forge/linux-64/argon2-cffi-bindings-25.1.0-py313h07c4f96_2.conda - conda: https://prefix.dev/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda - conda: https://prefix.dev/conda-forge/noarch/asttokens-3.0.1-pyhd8ed1ab_0.conda - - conda: 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python=">=3.14,<3.15" [feature.dev.dependencies] jupyterlab = ">=4.4.3,<5" +[feature.test.dependencies] +# example task converts notebooks to markdown to include so they can be included in documentation +nbconvert = ">=7.16.6,<8" +pytest = ">=9,<10" +pytest-cov = ">=7,<8" + +[feature.test.tasks.test] +args = [ + { "arg" = "coverage_dir", "default" = "htmlcov" }, + { "arg" = "cobertura_report", "default" = "cobertura_report.xml" }, + { "arg" = "junit_report", "default" = "junit_report.xml"} +] +cmd = "pytest -vv --cov-report=html:{{ coverage_dir }} --cov-report=xml:{{ cobertura_report }} --junitxml={{ junit_report }}" + + +[tasks] +analyse = "pkoffee analyze --data-file analysis/coffee_productivity.csv --output analysis/fitted_models.toml --show-rankings" +plot = "pkoffee plot --data-file analysis/coffee_productivity.csv --models analysis/fitted_models.toml --output analysis/analysis.png --y-max 7" + + [environments] prod = { features = ["py313"], solve-group = "prod" } +test = { features = ["test", "py313"], solve-group = "prod" } # use default for the dev environment so tasks are resolved in this environment (avoids having to specify env) # no need to include doc: pixi will figure the environment to use from the task if it is unique default = { features = ["dev", "py313"], solve-group = "prod" } # python 3.14 environments for testing prod314 = { features = ["py314"], solve-group = "prod314" } +test314 = { features = ["test", "py314"], solve-group = "prod314" } # python 3.12 environments for testing prod312 = { features = ["py312"], solve-group = "prod312" } +test312 = { features = ["test", "py312"], solve-group = "prod312" } diff --git a/tests/__init__.py b/tests/__init__.py new file mode 100644 index 0000000..0b94334 --- /dev/null +++ b/tests/__init__.py @@ -0,0 +1 @@ +"""Unit tests initialization.""" diff --git a/tests/test_data.py b/tests/test_data.py new file mode 100644 index 0000000..77a55a6 --- /dev/null +++ b/tests/test_data.py @@ -0,0 +1,140 @@ +"""Unit tests for data loading and preprocessing.""" + +from pathlib import Path + +import numpy as np +import pandas as pd +import pytest + +from pkoffee.data import ( + ColumnTypeError, + CSVReadError, + MissingColumnsError, + RequiredColumn, + curate, + data_dtype, + extract_arrays, + load_csv, + validate, +) + + +def test_validate() -> None: + """Test validate with valide DataFrame.""" + assert validate(pd.DataFrame({"cups": [0], "productivity": [1.2]})) is None + + +def test_validate_wrong_type() -> None: + """Test validate with incorrect required column type.""" + with pytest.raises(ColumnTypeError): + validate(pd.DataFrame({"cups": [0], "productivity": ["a"]})) + + +def test_validate_missing_column() -> None: + """Test validate with missing required column in DataFrame.""" + with pytest.raises(MissingColumnsError): + validate(pd.DataFrame({f"{RequiredColumn.CUPS}": [1], "notproductivity": [1.2]})) + + +@pytest.mark.parametrize( + ("data", "expected"), + [ + ( + pd.DataFrame({"cups": [1, np.nan, 2], "productivity": [1.2, 2.1, np.nan]}), + pd.DataFrame({"cups": [1.0], "productivity": [1.2]}), + ), + ( + pd.DataFrame({"cups": [np.nan, np.nan, np.nan], "productivity": [1.2, 2.1, 3.4]}), + pd.DataFrame({"cups": [], "productivity": []}), + ), + ( + pd.DataFrame({"cups": [1, 1, 4], "productivity": [1.2, 2.1, 0.5]}), + pd.DataFrame({"cups": [1, 1, 4], "productivity": [1.2, 2.1, 0.5]}), + ), + ], +) +def test_currate(data: pd.DataFrame, expected: pd.DataFrame) -> None: + """Test curate with different DataFrames containing nans.""" + assert curate(data).equals(expected) + + +def test_load_csv_valid_file(tmp_path: Path) -> None: + """Test loading valid CSV.""" + data_file = tmp_path / "valid.csv" + cups = np.array([1, 2, 3], dtype=int) + prod = np.array([2.3, 1.2, 4.8], dtype=data_dtype) + np.savetxt( + data_file, + np.stack([cups, prod], axis=1), + fmt=["%d", "%10.4f"], + delimiter=",", + header=f"{RequiredColumn.CUPS},{RequiredColumn.PRODUCTIVITY}", + comments="", + ) + + data = load_csv(data_file) + assert RequiredColumn.CUPS in data.columns + assert RequiredColumn.PRODUCTIVITY in data.columns + assert np.isclose(data[RequiredColumn.CUPS].to_numpy(), cups).all() + assert np.isclose(data[RequiredColumn.PRODUCTIVITY].to_numpy(), prod).all() + assert data.dtypes[RequiredColumn.CUPS] == np.int64 + assert data.dtypes[RequiredColumn.PRODUCTIVITY] == np.float64 + + +def test_load_csv_missing_file() -> None: + """Test that FileNotFoundError is raised for missing files.""" + with pytest.raises(FileNotFoundError): + load_csv(Path("nonexistent_file.csv")) + + +def test_load_csv_missing_columns(tmp_path: Path) -> None: + """Test MissingColumnsError is raised for missing required columns.""" + wrong_col_file = tmp_path / "missing_columns.csv" + data = np.stack([[1], [2.3]], axis=1) + np.savetxt( + wrong_col_file, + data, + fmt=["%d", "%10.4f"], + delimiter=",", + header=f"{RequiredColumn.CUPS},wrong_column", + comments="", + ) + with pytest.raises(MissingColumnsError, match="Missing required columns"): + load_csv(wrong_col_file) + + +def test_load_data_with_nan_values(tmp_path: Path) -> None: + """Test that rows with NaN values are dropped.""" + data_file = tmp_path / "valid_with_nan.csv" + with data_file.open("w") as fh: + fh.write(f"{RequiredColumn.CUPS},{RequiredColumn.PRODUCTIVITY}\n") + fh.write("1,10.5\n") + fh.write("2,\n") # Missing productivity + fh.write("3,18.2\n") + + data = load_csv(data_file) + expected = pd.DataFrame({RequiredColumn.CUPS: [1, 3], RequiredColumn.PRODUCTIVITY: [10.5, 18.2]}) + assert data.equals(expected) + + +def test_load_data_with_extra_values(tmp_path: Path) -> None: + """Test that rows with NaN values are dropped.""" + data_file = tmp_path / "valid_with_nan.csv" + with data_file.open("w") as fh: + fh.write(f"{RequiredColumn.CUPS},{RequiredColumn.PRODUCTIVITY}\n") + fh.write("1,2.1\n") + # try to read the file while it is open for write + with pytest.raises(CSVReadError): + load_csv(data_file) + + +def test_extract_arrays() -> None: + """Test extracting numpy arrays from DataFrame.""" + cups_ref = np.array([1, 2, 3], dtype=int) + productivity_ref = np.array([10.5, 15.3, 18.2], dtype=np.float64) + data = pd.DataFrame({RequiredColumn.CUPS: cups_ref, RequiredColumn.PRODUCTIVITY: productivity_ref}) + + cups, productivity = extract_arrays(data) + + assert np.allclose(cups_ref, cups) + assert np.allclose(productivity_ref, productivity) diff --git a/tests/test_fit_model.py b/tests/test_fit_model.py new file mode 100644 index 0000000..aba8b5d --- /dev/null +++ b/tests/test_fit_model.py @@ -0,0 +1,236 @@ +"""Unit tests for model fitting.""" + +import numpy as np +import pytest + +from pkoffee.data import AnyShapeDataDtypeArray, neg_inf, pos_inf +from pkoffee.data import data_dtype as dt +from pkoffee.fit_model import ( + FunctionIdNotFoundInMappingError, + FunctionNotFoundInMappingError, + Model, + ModelParsingError, + fit_model, +) +from pkoffee.parametric_function import ParametersBounds + + +class Linear: + """Linear function.""" + + def __call__(self, x: AnyShapeDataDtypeArray, a: dt, b: dt) -> AnyShapeDataDtypeArray: + """Evaluate y = a * x + b.""" + return a * x + b # pyright: ignore[reportReturnType] return dtype is data_dtype alright. + + @staticmethod + def param_guess() -> dict[str, dt]: + """Guess parameters for tests: a: 2.0, b: 1.0.""" + return {"a": dt(2.0), "b": dt(1.0)} + + @staticmethod + def param_bounds() -> ParametersBounds: + """Parameter bounds in [-inf, +inf].""" + return ParametersBounds(min={"a": neg_inf, "b": neg_inf}, max={"a": pos_inf, "b": pos_inf}) + + +class LinearSQRT: + """Passthrough model with square root of coefficient parameter.""" + + def __call__(self, x: AnyShapeDataDtypeArray, a: dt) -> AnyShapeDataDtypeArray: + """Evaluate y = sqrt(a) * x.""" + return np.sqrt(a) * x + + @staticmethod + def param_guess() -> dict[str, dt]: + """Guess parameter: a: 1.0.""" + return {"a": dt(1.0)} + + @staticmethod + def param_bounds() -> ParametersBounds: + """Parameter bounds: "a" should be positive.""" + return ParametersBounds(min={"a": dt(5e-7)}, max={"a": pos_inf}) + + +class PassThrough: + """PassThrough empty model for testing.""" + + def __call__(self, x: AnyShapeDataDtypeArray) -> AnyShapeDataDtypeArray: + """Passthrough.""" + return x + + @staticmethod + def param_guess() -> dict[str, dt]: + """No parameter to guess.""" + return {} + + @staticmethod + def param_bounds() -> ParametersBounds: + """No parameter bounds.""" + return ParametersBounds(min={}, max={}) + + +def test_model_result_predict() -> None: + """Test ModelResult prediction method.""" + model_result = Model( + name="Linear", + function=Linear(), + params=Linear.param_guess(), + bounds=Linear.param_bounds(), + r_squared=dt(0.95), + ) + + x_new = np.array([0.0, 1.0, 2.0], dtype=dt) + predictions = model_result.predict(x_new) + + expected = np.array([1.0, 3.0, 5.0]) + np.testing.assert_allclose(predictions, expected) + + +def test_fit_model_success() -> None: + """Test successful model fitting.""" + # Create simple linear data + x = np.linspace(0, 10, 50) + rng = np.random.default_rng(1337) + y = 2.0 * x + 1.0 + rng.normal(0, 0.1, 50) + + lin_model = Model( + name="Test Linear", + function=Linear(), + params={"a": dt(1.0), "b": dt(0.0)}, + bounds=ParametersBounds(min=dict.fromkeys(["a", "b"], neg_inf), max=dict.fromkeys(["a", "b"], pos_inf)), + ) + + result, _ = fit_model(x, y, lin_model) + + assert result is not None + assert result.name == "Test Linear" + assert result.r_squared > 0.9 # Should fit well # noqa: PLR2004 + assert len(result.params) == 2 # noqa: PLR2004 + assert result.params["a"] == pytest.approx(2.0, abs=0.2) + + +def test_fit_model_failure() -> None: + """Test that fit_model raises error on failure.""" + x = np.array([1.0, 2.0, 3.0]) + y = np.array([1.0, 2.0, 3.0]) + + # Create a config that will fail + config = Model( + name="Bad Model", + function=LinearSQRT(), + params={"a": dt(-10.0)}, + bounds=ParametersBounds(min={"a": dt(-100.0)}, max={"a": dt(-1.0)}), + ) + + # Verify value error is raised, ignore RuntimeWarning from sqrt(0) + with pytest.raises(ValueError), pytest.warns(RuntimeWarning): # noqa: PT011 error raised by scipy + _ = fit_model(x, y, config) + + +def test_model_result_repr() -> None: + """Test ModelResult string representation.""" + model = Model( + name="TestModel", + function=PassThrough(), + params={}, + r_squared=dt(0.8765), + bounds=ParametersBounds({}, {}), + ) + + repr_str = repr(model) + + assert repr_str == f"ModelFit(name='{model.name}', R²={model.r_squared:.3f})" + + +def test_model_sort() -> None: + """Test Model.sort.""" + r_squared_min = dt(0.1) + r_squared_max = dt(0.3) + model_list = [ + Model( + name="a", + function=PassThrough(), + params={}, + r_squared=r_squared_max, + bounds=ParametersBounds({}, {}), + ), + Model( + name="b", + function=PassThrough(), + params={}, + r_squared=r_squared_min, + bounds=ParametersBounds({}, {}), + ), + ] + Model.sort(model_list) + assert model_list[0].r_squared == r_squared_max + assert model_list[1].r_squared == r_squared_min + + +def test_model_to_dict() -> None: + """Test model conversion to dictionary.""" + linear_model = Model( + name="test_linear", + function=Linear(), + params={"a": dt(1.0), "b": dt(0.5)}, + bounds=ParametersBounds(min={"a": dt(-1.0), "b": dt(-5.0)}, max={"a": dt(1.0), "b": dt(5.0)}), + r_squared=dt(0.2), + ) + assert linear_model.to_dict({Linear: "Linear"}) == { + "name": "test_linear", + "function": "Linear", + "params": {"a": 1.0, "b": 0.5}, + "bounds": {"min": {"a": -1.0, "b": -5.0}, "max": {"a": 1.0, "b": 5.0}}, + "r_squared": 0.20000000298023224, + } + + +def test_model_to_dict_missing_mapping() -> None: + """Test Error raising when function mapping is missing during dict conversion.""" + model = Model( + name="Passthrough", + function=PassThrough(), + params={}, + bounds=ParametersBounds(min={}, max={}), + r_squared=neg_inf, + ) + with pytest.raises(FunctionNotFoundInMappingError): + model.to_dict({}) + + +def test_model_from_dict() -> None: + """Test model creation from dictionary.""" + d = { + "name": "test_linear", + "function": "Linear", + "params": {"a": 1.0, "b": 0.5}, + "bounds": {"min": {"a": -1.0, "b": -5.0}, "max": {"a": 1.0, "b": 5.0}}, + "r_squared": 0.20000000298023224, + } + linear_model = Model.from_dict(d, {"Linear": Linear}) + assert linear_model.name == d["name"] + assert isinstance(linear_model.function, Linear) + assert linear_model.params == {p: dt(v) for p, v in d["params"].items()} + assert linear_model.bounds == ParametersBounds( + min={p: dt(v) for p, v in d["bounds"]["min"].items()}, max={p: dt(v) for p, v in d["bounds"]["max"].items()} + ) + assert linear_model.r_squared == d["r_squared"] + + +def test_model_from_dict_missing_mapping() -> None: + """Test model creation from dictionary error in case of missing mapping.""" + d = { + "name": "passthrough", + "function": "PassThrough", + "params": {}, + "bounds": {"min": {}, "max": {}}, + "r_squared": neg_inf, + } + with pytest.raises(FunctionIdNotFoundInMappingError): + Model.from_dict(d, {}) + + +def test_model_from_dict_bad_dict() -> None: + """Test model creation error when the dictionary doesn't have the required content.""" + with pytest.raises(ModelParsingError): + Model.from_dict({}, {}) diff --git a/tests/test_fit_model_io.py b/tests/test_fit_model_io.py new file mode 100644 index 0000000..b500e59 --- /dev/null +++ b/tests/test_fit_model_io.py @@ -0,0 +1,118 @@ +"""Test suite of `pkoffee.fit_model_io`.""" + +from dataclasses import astuple +from pathlib import Path + +from pkoffee.data import data_dtype as dt +from pkoffee.fit_model import Model +from pkoffee.fit_model_io import ( + load_models, + load_models_json, + load_models_toml, + pkoffee_function_id_mapping, + save_models, + save_models_json, + save_models_toml, +) +from pkoffee.parametric_function import ( + Logistic, + MichaelisMentenSaturation, + ParametricFunction, + Peak2Model, + PeakModel, + Quadratic, +) + + +def test_pkoffee_function_id_mapping() -> None: + """Test the function to string identifier bijection mapping.""" + mapping = pkoffee_function_id_mapping() + assert mapping["Quadratic"] == Quadratic + assert mapping.inv[Quadratic] == "Quadratic" + assert mapping["Logistic"] == Logistic + assert mapping.inv[Logistic] == "Logistic" + assert mapping["MichaelisMentenSaturation"] == MichaelisMentenSaturation + assert mapping.inv[MichaelisMentenSaturation] == "MichaelisMentenSaturation" + assert mapping["PeakModel"] == PeakModel + assert mapping.inv[PeakModel] == "PeakModel" + assert mapping["Peak2Model"] == Peak2Model + assert mapping.inv[Peak2Model] == "Peak2Model" + + +def assert_model_equal(lhs: Model, rhs: Model) -> None: + """Assert 2 models are equal.""" + # Assert both are models + assert isinstance(lhs, Model) + assert type(lhs) is type(rhs) + # Assert models functions are the same + assert type(lhs.function) is type(rhs.function) + # assert equality of all other fields + for lhs_field, rhs_field in zip(astuple(lhs), astuple(rhs), strict=True): + if isinstance(lhs_field, ParametricFunction): + continue + assert lhs_field == rhs_field + + +def test_save_load_models_json(tmp_path: Path) -> None: + """Test model saving to json.""" + ref_model = Model( + name="TestModel", + function=Quadratic(), + params=Quadratic.param_guess(dt(0.0)), + bounds=Quadratic.param_bounds(), + r_squared=dt(0.8765), + ) + model_json_file = tmp_path / "test_save_models_json.json" + fct_id_to_fct = pkoffee_function_id_mapping() + save_models_json([ref_model.to_dict(fct_id_to_fct.inv)], model_json_file) + read_model = load_models_json(model_json_file, fct_id_to_fct)[0] + assert_model_equal(ref_model, read_model) + + +def test_save_models_toml(tmp_path: Path) -> None: + """Test model saving to toml.""" + ref_model = Model( + name="TestModel", + function=Quadratic(), + params=Quadratic.param_guess(dt(0.0)), + bounds=Quadratic.param_bounds(), + r_squared=dt(0.8765), + ) + model_toml_file = tmp_path / "test_save_models_toml.toml" + fct_id_to_fct = pkoffee_function_id_mapping() + save_models_toml([ref_model.to_dict(fct_id_to_fct.inv)], model_toml_file) + read_model = load_models_toml(model_toml_file, fct_id_to_fct)[0] + assert_model_equal(ref_model, read_model) + + +def test_save_models(tmp_path: Path) -> None: + """Test saving several models.""" + models = [ + Model( + name="QuadraticBest", + function=Quadratic(), + params=Quadratic.param_guess(dt(0.0)), + bounds=Quadratic.param_bounds(), + r_squared=dt(0.8765), + ), + Model( + name="QuadraticWorse", + function=Quadratic(), + params=Quadratic.param_guess(dt(0.0)), + bounds=Quadratic.param_bounds(), + r_squared=dt(0.2244), + ), + Model( + name="Logistic", + function=Logistic(), + params=Logistic.param_guess(dt(0), dt(5), dt(0), dt(10)), + bounds=Logistic.param_bounds(), + r_squared=dt(0.7542), + ), + ] + model_toml_file = tmp_path / "test_save_models_toml.toml" + fct_id_to_fct = pkoffee_function_id_mapping() + save_models(models, fct_id_to_fct.inv, model_toml_file) + read_models = load_models(model_toml_file, fct_id_to_fct) + for ref_md, read_md in zip(models, read_models, strict=True): # pyright: ignore[reportArgumentType] model_dicts is iterable alright + assert_model_equal(ref_md, read_md) diff --git a/tests/test_metrics.py b/tests/test_metrics.py new file mode 100644 index 0000000..6db310a --- /dev/null +++ b/tests/test_metrics.py @@ -0,0 +1,87 @@ +"""Unit tests for model evaluation metrics.""" + +import numpy as np +import pytest + +from pkoffee.metrics import compute_mae, compute_r2, compute_rmse + + +def test_compute_r2_perfect_fit() -> None: + """Test R² for perfect prediction.""" + y_true = np.array([1.0, 2.0, 3.0, 4.0, 5.0]) + y_pred = np.array([1.0, 2.0, 3.0, 4.0, 5.0]) + + r2 = compute_r2(y_true, y_pred) + + assert r2 == pytest.approx(1.0) + + +def test_compute_r2_poor_fit() -> None: + """Test R² for poor prediction (negative values possible).""" + y_true = np.array([1.0, 2.0, 3.0, 4.0, 5.0]) + y_pred = np.array([5.0, 4.0, 3.0, 2.0, 1.0]) + + r2 = compute_r2(y_true, y_pred) + + assert r2 < 0 # Worse than predicting the mean + + +def test_compute_r2_mean_prediction() -> None: + """Test R² when predicting the mean (should be 0).""" + y_true = np.array([1.0, 2.0, 3.0, 4.0, 5.0]) + y_pred = np.full_like(y_true, y_true.mean()) + + r2 = compute_r2(y_true, y_pred) + + assert r2 == pytest.approx(0.0) + + +def test_compute_r2_length_mismatch() -> None: + """Test that ValueError is raised for mismatched lengths.""" + y_true = np.array([1.0, 2.0, 3.0]) + y_pred = np.array([1.0, 2.0]) + + with pytest.raises(ValueError, match="same length"): + compute_r2(y_true, y_pred) + + +def test_compute_rmse_perfect_fit() -> None: + """Test RMSE for perfect prediction.""" + y_true = np.array([1.0, 2.0, 3.0, 4.0, 5.0]) + y_pred = np.array([1.0, 2.0, 3.0, 4.0, 5.0]) + + rmse = compute_rmse(y_true, y_pred) + + assert rmse == pytest.approx(0.0) + + +def test_compute_rmse_known_value() -> None: + """Test RMSE with known expected value.""" + y_true = np.array([1.0, 2.0, 3.0]) + y_pred = np.array([1.5, 2.5, 3.5]) + + rmse = compute_rmse(y_true, y_pred) + + # RMSE = sqrt(mean((0.5, 0.5, 0.5)^2)) = sqrt(0.25) = 0.5 + assert rmse == pytest.approx(0.5) + + +def test_compute_mae_perfect_fit() -> None: + """Test MAE for perfect prediction.""" + y_true = np.array([1.0, 2.0, 3.0, 4.0, 5.0]) + y_pred = np.array([1.0, 2.0, 3.0, 4.0, 5.0]) + + mae = compute_mae(y_true, y_pred) + + assert mae == pytest.approx(0.0) + + +def test_compute_mae_known_value() -> None: + """Test MAE with known expected value.""" + y_true = np.array([1.0, 2.0, 3.0]) + y_pred = np.array([1.5, 2.5, 2.0]) + + mae = compute_mae(y_true, y_pred) + + # MAE = mean(|0.5, 0.5, 1.0|) = 2.0 / 3 ≈ 0.6667 + assert mae == pytest.approx(2.0 / 3.0) diff --git a/tests/test_parametric_function.py b/tests/test_parametric_function.py new file mode 100644 index 0000000..4c095b9 --- /dev/null +++ b/tests/test_parametric_function.py @@ -0,0 +1,73 @@ +"""Unit test for parametric functions.""" + +import numpy as np +import pytest +from numpy.testing import assert_allclose + +from pkoffee.data import data_dtype +from pkoffee.parametric_function import ( + Logistic, + MichaelisMentenSaturation, + Peak2Model, + PeakModel, + Quadratic, +) + + +def test_quadratic_model() -> None: + """Test quadratic model evaluation.""" + x = np.array([0.0, 1.0, 2.0, 3.0]) + quadratic_function = Quadratic() + result = quadratic_function(x, a0=data_dtype(1.0), a1=data_dtype(2.0), a2=data_dtype(0.5)) + + expected = np.array([1.0, 3.5, 7.0, 11.5]) + assert_allclose(result, expected) + + +def test_michaelis_menten_model() -> None: + """Test Michaelis-Menten model evaluation.""" + x = np.array([0.0, 1.0, 5.0, 10.0]) + michaelis_menten_function = MichaelisMentenSaturation() + result = michaelis_menten_function(x, v_max=data_dtype(10.0), k=data_dtype(2.0), y0=data_dtype(1.0)) + + # At x=0: 1.0 + 10*0/(2+0) = 1.0 + # At x=2: 1.0 + 10*2/(2+2) = 6.0 + assert result[0] == pytest.approx(1.0) + assert result[1] == pytest.approx(1.0 + 10.0 * 1.0 / 3.0) + + +def test_logistic_model() -> None: + """Test logistic model evaluation.""" + x = np.array([0.0, 5.0, 10.0]) + logistic_function = Logistic() + result = logistic_function(x, L=data_dtype(10.0), k=data_dtype(1.0), x0=data_dtype(5.0), y0=data_dtype(0.0)) + + # At x0 (midpoint), should be y0 + L/2 + assert result[1] == pytest.approx(5.0, abs=0.01) + # Function should be monotonically increasing + assert result[0] < result[1] < result[2] + + +def test_peak_model() -> None: + """Test peak model evaluation.""" + x = np.array([0.0, 1.0, 2.0, 10.0]) + peak_function = PeakModel() + result = peak_function(x, a=data_dtype(5.0), b=data_dtype(2.0)) + + # At x=0, result should be 0 + assert result[0] == pytest.approx(0.0) + # Should increase then decrease (peak behavior) + assert result[1] < result[2] + assert result[2] > result[3] + + +def test_peak2_model() -> None: + """Test quadratic peak model evaluation.""" + x = np.array([0.0, 1.0, 2.0, 10.0]) + peak2_model = Peak2Model() + result = peak2_model(x, a=data_dtype(1.0), b=data_dtype(3.0)) + + # At x=0, result should be 0 + assert result[0] == pytest.approx(0.0) + # Should have peak behavior + assert result[1] < result[2]