fix a bug in the shape of the return in GetDischargeCapacities

CHANGELOG.md

@@ -1,5 +1,11 @@
 # Changelog of galpynostatic
 
+## v0.3.3 (2024-02-05)
+
+- Fix a bug in the shape of the return of `GetDischargeCapacities` in `preprocessing` module.
+- Change the `if/else` condition in the `datasets` submodule by a `try/except` block.
+
+
 ## v0.3.2 (2024-01-30)
 
 - `base` and `utils` modules are now tested directly.

docs/source/tutorials/heuristic_model.ipynb

@@ -472,7 +472,7 @@
     }
    ],
    "source": [
-    "d_new, d_new_err = gp.make_prediction.optimal_particle_size(greg)\n",
+    "d_new, d_new_err = gp.make_prediction.optimal_particle_size(greg, d0=1e-5)\n",
     "print(f\"{d_new:.3f} +/- {d_new_err:.3f} micrometers\")"
    ]
   },

docs/source/tutorials/map-driven_analysis.ipynb

@@ -81,7 +81,7 @@
     }
    ],
    "source": [
-    "spherical = gp.datasets.load_spherical()\n",
+    "spherical = gp.datasets.load_dataset(\"spherical\")\n",
     "greg = gp.model.GalvanostaticRegressor(d=d)\n",
     "\n",
     "for m in (\"A\", \"B\"):\n",

galpynostatic/datasets/__init__.py

@@ -67,7 +67,7 @@ def load_dataset(geometry="spherical"):
     ValueError
         If the geometry is not `"spherical"`, `"cylindrical"` or `"planar"`.
     """
-    if geometry not in ("spherical", "cylindrical", "planar"):
-        raise ValueError(f"{geometry} is not a valid geometry.")
-    else:
+    try:
         return pd.read_csv(PATH / f"{geometry}.csv")
+    except FileNotFoundError:
+        raise ValueError(f"{geometry} is not a valid geometry.")

galpynostatic/preprocessing.py

@@ -91,7 +91,7 @@ def transform(self, X):
 
         Returns
         -------
-        X_new : array-like of shape (n_measurements, 1)
+        X_new : array-like of shape (n_measurements, )
             Discharge capacities in the same order as the ``pandas.DataFrame``
             in the input list, but reshaped to fit.
         """
@@ -110,7 +110,7 @@ def transform(self, X):
             except IndexError:
                 ...
 
-        return X_new.reshape(-1, 1)
+        return X_new
 
     def fit_transform(self, X, y=None, **fit_params):
         """Transform the curves to discharge capacities with optional params.
@@ -130,7 +130,7 @@ def fit_transform(self, X, y=None, **fit_params):
 
         Returns
         -------
-        X_new : array-like of shape (n_measurements, 1)
+        X_new : array-like of shape (n_measurements, )
             Discharge capacities in the same order as the ``pandas.DataFrame``
             in the input list, but reshaped to fit.
         """

pyproject.toml

@@ -15,7 +15,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "galpynostatic"
-version = "0.3.2"
+version = "0.3.3"
 authors = [{name = "Francisco Fernandez", email = "ffernandev@gmail.com"}]
 readme = "README.md"
 license = {file = "LICENSE"}
@@ -40,12 +40,12 @@ classifiers = [
 ]
 urls = { Homepage = "https://github.com/fernandezfran/galpynostatic" }
 dependencies = [
+    "importlib_metadata",
     "matplotlib",
     "numpy",
     "pandas",
     "scikit-learn",
     "scipy",
-    "importlib_metadata",
 ]
 
 [tool.setuptools]

tests/conftest.py

@@ -57,7 +57,7 @@ def nishikawa():
         "ref": {
             "dc": np.array(
                 [0.37869504, 0.3709768, 0.3157027, 0.2755689, 0.19977959]
-            ).reshape(-1, 1),
+            ),
             "dcoeff": 1.0e-9,
             "k0": 1.0e-6,
             "dcoeff_err": 2.018390e-10,
@@ -141,7 +141,7 @@ def he():
         "ref": {
             "dc": np.array(
                 [159.23154, 153.38335, 135.33395, 104.71328, 55.44732]
-            ).reshape(-1, 1),
+            ),
             "dcoeff": 1.0e-11,
             "k0": 1.0e-8,
             "dcoeff_err": 1.804718e-12,
@@ -182,7 +182,7 @@ def wang():
         "ref": {
             "dc": np.array(
                 [99.417946, 96.75683, 93.01233, 83.45085, 73.432816, 56.96607]
-            ).reshape(-1, 1),
+            ),
             "dcoeff": 1.0e-8,
             "k0": 1.0e-6,
             "dcoeff_err": 3.704666e-09,
@@ -230,7 +230,7 @@ def lei():
                     3.5315654,
                     1.6230893,
                 ]
-            ).reshape(-1, 1),
+            ),
             "dcoeff": 1.0e-13,
             "k0": 1.0e-8,
             "dcoeff_err": 2.834146e-15,
@@ -278,7 +278,7 @@ def bak():
                     92.15335,
                     55.795765,
                 ]
-            ).reshape(-1, 1),
+            ),
             "dcoeff": 1.0e-13,
             "k0": 1.0e-8,
             "dcoeff_err": 4.435332e-12,

tests/test_preprocessing.py

@@ -64,4 +64,4 @@ def test_get_discharge_capacities_internal_raise():
     gdc = galpynostatic.preprocessing.GetDischargeCapacities(1.0)
     dc = gdc.fit_transform(dfs)
 
-    np.testing.assert_array_almost_equal(dc, [[0]])
+    np.testing.assert_array_almost_equal(dc, [0])