Merge pull request #331 from tovrstra/stricter-testing

Stricter testing

.github/workflows/pytest.yaml

@@ -22,6 +22,11 @@ jobs:
         uses: actions/setup-python@v5
         with:
           python-version: ${{ matrix.python-version }}
+      - name: Install oldest versions of supported dependencies
+        if: ${{ matrix.python-version == '3.9'}}
+        # Ensure changes to these dependencies are reflected
+        # in pyproject.toml and docs/install.rst
+        run: pip install numpy==1.22 scipy==1.11 attrs==21.3.0
       - name: Install development version
         run: pip install -e .[dev]
       - name: Run Pytest

doc/install.rst

@@ -30,8 +30,12 @@ Latest PyPI version
 Python 3 (>=3.9) must be installed before you can install IOData.
 In addition, IOData has the following dependencies:
 
+..
+    Ensure changes to these dependencies are reflected
+    in pyproject.toml and .github/workfloews/pytest.yaml
+
 - numpy >= 1.22: https://numpy.org/
-- scipy >= 1.8: https://scipy.org/
+- scipy >= 1.11: https://scipy.org/
 - attrs >= 21.3.0: https://www.attrs.org/en/stable/index.html
 
 Normally, you don't need to install these dependencies manually. They will be

iodata/overlap.py

@@ -35,7 +35,8 @@
 def factorial2(n: Union[int, NDArray[int]]) -> Union[int, NDArray[int]]:
     """Modifcied scipy.special.factorial2 that returns 1 when the input is -1.
 
-    This is a temporary workaround while we wait for Scipy's update.
+    The future implementation of factorial2 in SciPy will not return
+    the correct result for n=-1 (for our purposes).
     To learn more, see https://github.com/scipy/scipy/issues/18409.
 
     This function only supports integer (array) arguments,

pyproject.toml

@@ -29,8 +29,10 @@ classifiers = [
     "Topic :: Scientific/Engineering :: Chemistry",
 ]
 dependencies = [
+    # Ensure changes to these dependencies are reflected
+    # in .github/workfloews/pytest.yaml and docs/install.rst
     "numpy>=1.22",
-    "scipy>=1.8",
+    "scipy>=1.11",
     "attrs>=21.3.0",
 ]
 dynamic = ["version"]
@@ -47,7 +49,7 @@ Source = "https://github.com/theochem/iodata/"
 iodata-convert = "iodata.__main__:main"
 
 [tool.pytest.ini_options]
-addopts = "-n auto"
+addopts = "-n auto -W error"
 
 [tool.setuptools]
 packages = ["iodata"]