[MNT] Increase test coverage (#216)

* refactor fixtures

* update tests

* add test for electronegativity functions

* 💄

* add pytest-cov

mendeleev/models.py

@@ -377,7 +377,7 @@ def protons(self) -> int:
     @hybrid_property
     def mass(self) -> float:
         """
-        Return the `atomic_weight` if defined or mass number otherwise.
+        Alias for ``atomic_weight``.
         """
         return self.atomic_weight
 
@@ -414,7 +414,7 @@ def mass_str(self) -> str:
     @hybrid_property
     def covalent_radius(self) -> float:
         """
-        Return the default covalent radius which is covalent_radius_pyykko
+        Return the default covalent radius i.e. ``covalent_radius_pyykko``
         """
         return self.covalent_radius_pyykko
 
@@ -424,8 +424,8 @@ def hardness(self, charge: int = 0) -> Union[float, None]:
         Return the absolute hardness, calculated as
 
         Args:
-          charge: Charge of the cation for which the hardness will be calculated.
-            Defaultf to 0.
+            charge: Charge of the cation for which the hardness will be calculated.
+            Default is 0.
 
         .. math::
 
@@ -457,12 +457,12 @@ def hardness(self, charge: int = 0) -> Union[float, None]:
             raise ValueError(f"Charge has to be a non-negative integer, got: {charge}")
 
     @hybrid_method
-    def softness(self, charge: int = 0) -> Union[float, None]:
+    def softness(self, charge: int = 0) -> float | None:
         r"""
         Return the absolute softness.
 
         Args:
-          charge: Charge of the cation for which the hardness will be calculated
+            charge: Charge of the cation for which the hardness will be calculated
 
         .. math::
 

pyproject.toml

@@ -70,6 +70,8 @@ sphinx-copybutton = "^0.3.1"
 sphinx-material = "^0.0.32"
 sphinxcontrib-bibtex = "^2.1.4"
 pytest-xdist = "^3.6.1"
+coverage = "^7.6.10"
+pytest-cov = "^6.0.0"
 
 [tool.poetry.group.vis]
 optional = true

tests/test_electronegativity.py

@@ -1,7 +1,18 @@
 import pytest
 
 from mendeleev.models import Element
-from mendeleev.electronegativity import mulliken
+from mendeleev.electronegativity import (
+    n_effective,
+    allred_rochow,
+    cottrell_sutton,
+    gordy,
+    li_xue,
+    martynov_batsanov,
+    mulliken,
+    nagle,
+    sanderson,
+    generic,
+)
 
 
 def test_scales_exception():
@@ -15,3 +26,51 @@ def test_mulliken():
     assert mulliken(None, 1.0) is None
     assert mulliken(2.0, None) == pytest.approx(1.0)
     assert mulliken(2.0, 1.0) == pytest.approx(1.5)
+
+
+def test_n_effective():
+    assert n_effective(1, "slater") == pytest.approx(1.0)
+    assert n_effective(3, "zhang") == pytest.approx(2.89)
+    with pytest.raises(ValueError):
+        n_effective(2, "invalid")
+
+
+def test_allred_rochow():
+    assert allred_rochow(4.0, 1.0) == pytest.approx(4.0)
+    assert allred_rochow(9.0, 3.0) == pytest.approx(1.0)
+
+
+def test_cottrell_sutton():
+    assert cottrell_sutton(4.0, 1.0) == pytest.approx(2.0)
+    assert cottrell_sutton(9.0, 4.0) == pytest.approx(1.5)
+
+
+def test_gordy():
+    assert gordy(6.0, 2.0) == pytest.approx(3.0)
+    assert gordy(8.0, 4.0) == pytest.approx(2.0)
+
+
+def test_li_xue():
+    assert li_xue(13.6, 1.0, 1) == pytest.approx(
+        n_effective(1, "zhang") * 100.0, rel=1e-1
+    )
+
+
+def test_martynov_batsanov():
+    assert martynov_batsanov([13.6, 24.6]) == pytest.approx(4.370354676682432)
+    assert martynov_batsanov([10.0, 20.0, 30.0]) == pytest.approx(4.47213595499958)
+
+
+def test_nagle():
+    assert nagle(2, 4.0) == pytest.approx(0.7937005259840998)
+    assert nagle(8, 64.0) == pytest.approx(0.5)
+
+
+def test_sanderson():
+    assert sanderson(1.0, 2.0) == pytest.approx(8.0)
+    assert sanderson(2.0, 4.0) == pytest.approx(8.0)
+
+
+def test_generic():
+    assert generic(4.0, 2.0, 2, 1) == pytest.approx(1.0)
+    assert generic(9.0, 3.0, 2, 0.5) == pytest.approx(1.0)

tests/test_element.py

@@ -1,3 +1,4 @@
+import math
 import pytest
 from mendeleev import element, get_all_elements, get_attribute_for_all_elements
 from mendeleev.db import get_session
@@ -47,30 +48,46 @@ def test_elements_get_by_name(name):
     assert e.name == name
 
 
-@pytest.mark.parametrize("symbol", SYMBOLS)
-def test_elements_str(symbol):
-    e = element(symbol)
-    str(e)
+@pytest.mark.parametrize("element_obj", ELEMENTS)
+def test_elements_str(element_obj):
+    str(element_obj)
 
 
-@pytest.mark.parametrize("symbol", SYMBOLS)
-def test_elements_repr(symbol):
-    e = element(symbol)
-    repr(e)
+@pytest.mark.parametrize("element_obj", ELEMENTS)
+def test_elements_repr(element_obj):
+    repr(element_obj)
 
 
-@pytest.mark.parametrize("symbol", SYMBOLS)
-def test_isotopes_str(symbol):
-    e = element(symbol)
-    for i in e.isotopes:
+@pytest.mark.parametrize("element_obj", ELEMENTS)
+def test_isotopes_str(element_obj):
+    for i in element_obj.isotopes:
         str(i)
         repr(i)
 
 
-@pytest.mark.parametrize("symbol", SYMBOLS)
-def test_electrophilicity(symbol):
-    e = element(symbol)
-    e.electrophilicity()
+@pytest.mark.parametrize("element_obj", ELEMENTS)
+def test_electrophilicity(element_obj):
+    assert isinstance(element_obj.electrophilicity(), (float, type(None)))
+
+
+@pytest.mark.parametrize("element_obj", ELEMENTS)
+def test_hardness(element_obj):
+    assert isinstance(element_obj.hardness(), (float, type(None)))
+
+
+@pytest.mark.parametrize("element_obj", ELEMENTS)
+def test_hardness_charge_1(element_obj):
+    assert isinstance(element_obj.hardness(charge=1), (float, type(None)))
+
+
+@pytest.mark.parametrize("element_obj", ELEMENTS)
+def test_softness(element_obj):
+    assert isinstance(element_obj.softness(), (float, type(None)))
+
+
+@pytest.mark.parametrize("element_obj", ELEMENTS)
+def test_softness_charge_1(element_obj):
+    assert isinstance(element_obj.softness(charge=1), (float, type(None)))
 
 
 @pytest.mark.parametrize("element_obj", ELEMENTS)
@@ -92,3 +109,24 @@ def test_melting_points_float_or_none(e):
 @pytest.mark.parametrize("e", ELEMENTS)
 def test_boiling_points_float_or_none(e):
     assert isinstance(e.boiling_point, (float, type(None)))
+
+
+@pytest.mark.parametrize("element_obj", ELEMENTS)
+def test_specific_heat_hybrid_property(element_obj):
+    if (
+        element_obj.specific_heat is not None
+        and element_obj.specific_heat_capacity is not None
+    ):
+        assert math.isclose(
+            element_obj.specific_heat, element_obj.specific_heat_capacity, rel_tol=1e-5
+        )
+
+
+@pytest.mark.parametrize("element_obj", ELEMENTS)
+def test_protons(element_obj):
+    assert element_obj.protons == element_obj.atomic_number
+
+
+@pytest.mark.parametrize("element_obj", ELEMENTS)
+def test_electrons(element_obj):
+    assert element_obj.electrons == element_obj.atomic_number