add more unit tests

tests/data/test_species.py

@@ -18,6 +18,10 @@ def test_init(self):
         assert species.adsorbed is True
         assert isclose(species.energy, -1.0)
 
+    def test_eq(self):
+        species_0 = Species("CO2", -1.0, True, -2.0)
+        assert species_0 != "Invalid type"
+
     def test_str(self):
         species_0 = Species("CO2", -1.0, True, -2.0)
         assert str(species_0) == "*CO2(-1.0, -2.0)"
@@ -26,20 +30,33 @@ def test_str(self):
         assert str(species_1) == "H2O_g(-2.0, -3.0)"
 
     def test_invalid_adsorbed_type(self):
-        with pytest.raises(TypeError):
+        with pytest.raises(TypeError, match="Adsorbed should be boolean"):
             Species("test_species", -1, adsorbed="True")
 
     def test_invalid_energy_type(self):
-        with pytest.raises(TypeError):
+        with pytest.raises(TypeError, match="Energy should be float"):
             Species("test_species", "hi", adsorbed="True")
 
+    def test_invalid_correction_dtype(self):
+        with pytest.raises(TypeError, match="Correction should be float"):
+            Species("test_species", -1, adsorbed=True, correction="wrong_type")
+
     def test_from_str(self):
         species_0 = Species.from_str("*CO2(-1.0, -2.0)")
         assert species_0 == Species("CO2", -1.0, True, -2.0)
 
         species_1 = Species.from_str("H2O_g(-2.0, -3.0)")
         assert species_1 == Species("H2O_g", -2.0, False, -3.0)
 
+    def test_from_str_invalid(self):
+        with pytest.raises(TypeError, match="Expect type str"):
+            Species.from_str([1, 2])  # expect a str
+
+        with pytest.raises(
+            ValueError, match="Invalid format for energy and correction"
+        ):
+            Species.from_str("H2O_g(-2.0, -3.0, invalid)")
+
     def test_from_dict(self):
         species_0 = Species.from_dict(
             {
@@ -59,3 +76,16 @@ def test_from_dict(self):
             }
         )
         assert species_1 == Species("H2O", -2, False, 0.0)
+
+    def test_from_dict_invalid(self):
+        with pytest.raises(TypeError, match="Expect a dict"):
+            Species.from_dict("invalid type")
+
+        with pytest.raises(ValueError, match="Missing required arg"):
+            Species.from_dict(
+                {
+                    "name": "H2O",
+                    "energy": -2,
+                    # "adsorbed": False,
+                }
+            )