Write better tests.

Author: shyuep

tests/analysis/test_phase_diagram.py

@@ -574,7 +574,7 @@ def test_get_critical_compositions(self):
         gppd = GrandPotentialPhaseDiagram(self.pd.all_entries, {"Xe": 1}, [*self.pd.elements, Element("Xe")])
         with pytest.raises(
             ValueError,
-            match="Li3 Fe1 O4 Xe1 has elements not in the phase diagram O, Fe, Li",
+            match="Li3 Fe1 O4 Xe1 has elements not in the phase diagram",
         ):
             gppd.get_critical_compositions(Composition("Fe2O3"), Composition("Li3FeO4Xe"))
 
@@ -854,8 +854,6 @@ def test_getitem(self):
         pd = self.ppd[chem_space]
         assert isinstance(pd, PhaseDiagram)
         assert chem_space in pd._qhull_spaces
-        assert len(str(pd)) == 186
-        assert str(pd).startswith("V-H-C-O phase diagram\n25 stable phases:")
 
         with pytest.raises(KeyError, match="frozenset"):
             self.ppd[frozenset(map(Element, "HBCNOFPS"))]

tests/analysis/test_reaction_calculator.py

@@ -155,7 +155,10 @@ def test_scientific_notation(self):
         assert rxn == Reaction.from_str(str(rxn))
 
         rxn2 = Reaction.from_str("FePO4 + 20 CO -> 1e1 O2 + Fe1P1O4 + 20 C")
-        assert str(rxn2) == "20 CO -> 20 C + 10 O2"
+        rxn2str = str(rxn2)
+        assert rxn2str.startswith("20 CO ->")
+        assert "20 C" in rxn2str
+        assert "10 O2" in rxn2str
 
     def test_equals(self):
         reactants = [Composition("Fe"), Composition("O2")]
@@ -293,7 +296,10 @@ def setup_method(self) -> None:
         self.rxn = BalancedReaction(rct, prod)
 
     def test_init(self):
-        assert str(self.rxn) == "24 Li + Na2S + 3 K2SO4 -> 2 KNaS + 2 K2S + 12 Li2O"
+        rxnstr = str(self.rxn)
+        reactants, products = rxnstr.split(" -> ")
+        assert set(reactants.split(" + ")) == {"24 Li", "Na2S", "3 K2SO4"}
+        assert set(products.split(" + ")) == {"2 KNaS", "2 K2S", "12 Li2O"}
 
         # Test unbalanced exception
         rct = {"K2SO4": 1, "Na2S": 1, "Li": 24}
@@ -329,9 +335,6 @@ def test_remove_spectator_species(self):
 
         assert "Na" not in rxn.all_comp
 
-    def test_hash(self):
-        assert hash(self.rxn) == 4774511606373046513
-
 
 class TestComputedReaction:
     def setup_method(self):