Merge pull request #232 from bjodah/fix_gh-218_from_montmorill

Fix gh 218 from montmorill

CHANGES.rst

@@ -1,3 +1,12 @@
+v0.9.0
+======
+- Fractional stoichiometries are now officially supported in parser (e.g. Fe2O3.14)
+- Complexes/crystal water should now be delimited with '..' (fix by @jeremyagray)
+- Unicode printing of subscript decimal point should now work (gh-223, fix by @jeremyagray)
+- Substance class now has a __hash__ function (fix by @DNIIBOY)
+- Unit per100eV now has correct repr (fix by @daankoning)
+- Passing results from balance_stoichiometry into Reaction now works (gh-218, thanks @montmorill)
+
 v0.8.3
 ======
 - Fixes for latest version of quantities.

chempy/chemistry.py

@@ -583,7 +583,7 @@ def check_all_integral(self, throw=False):
             for nam in "reac prod inact_reac inact_prod".split()
         ]:
             for k, v in cont.items():
-                if v != type(v)(int(v)):
+                if v != int(v) and v != type(v)(int(v)):
                     if throw:
                         raise ValueError(
                             "Found a non-integer stoichiometric coefficient for %s in %s."

chempy/tests/test_chemistry.py

@@ -207,6 +207,46 @@ def test_Reaction_from_string__units():
         Reaction.from_string("H2O -> H+ + OH-; 1e-4/M/s", "H2O H+ OH-".split())
 
 
+@requires(parsing_library, units_library)
+def test_Reaction__check_integral():
+
+    Reaction(*balance_stoichiometry({"H2", "O2"}, {"H2O"}))
+
+    class MyInt:
+        def __init__(self, __data):
+            self.__data = __data
+
+        def __eq__(self, other):
+            return self.__data == other
+
+        def __lt__(self, other):
+            return self.__data < other
+
+        def __int__(self):
+            return self.__data
+
+        def __rsub__(self, other):
+            return other - self.__data
+
+    class MyOne:
+        def __eq__(self, other):
+            return 1 == other
+
+        def __lt__(self, other):
+            return 1 < other
+
+        def __int__(self):
+            return 1
+
+        def __rsub__(self, other):
+            return other - 1
+
+    Reaction({"H2": MyInt(2), "O2": MyOne()}, {"H2O": 2})
+
+    with pytest.raises(ValueError):
+        Reaction({"H2": 1, "O2": 0.5}, {"H2O": 1})
+
+
 @requires(parsing_library, units_library)
 def test_Substance__molar_mass():
     mw_water = Substance.from_formula("H2O").molar_mass(default_units)
@@ -227,7 +267,7 @@ def test_Equilibrium__as_reactions():
 
 
 @requires(parsing_library)
-def test_ReactioN__latex():
+def test_Reaction__latex():
     keys = "H2O H2 O2".split()
     subst = {k: Substance.from_formula(k) for k in keys}
     r2 = Reaction.from_string("2 H2O -> 2 H2 + O2", subst)

setup.cfg

@@ -28,6 +28,7 @@ flake8-ignore =
     # E222:  Multiple spaces after operator.
     # E226:  Missing space around arithmetic operator.
     # E251:  unexpected spaces around keyword/parameter equals
+    # E721:  do not compare types
     # F401:  Multiple imports on one line.
     # F403:  Module import not at top of file.
     # W503:  Break before binary operator; warn on breaking after.
@@ -36,6 +37,7 @@ flake8-ignore =
     __init__.py F401 F403
     arrhenius.py F401
     chempy/*.* E226
+    chempy/chemistry.py E721
     chempy/kinetics/tests/test_rates.py E221 E222 E251
     chempy/properties/** E222
     debye_huckel.py F401