Merge pull request #174 from bjodah/fix-gh171-gh172

Fix gh-171 & gh-172

chempy/util/parsing.py

@@ -92,10 +92,10 @@ def _get_formula_parser():
     # element = Word(alphas.upper(), alphas.lower())
     # or if you want to be more specific, use this Regex
     element = Regex(
-        r"A[cglmrstu]|B[aehikr]?|C[adeflmorsu]?|D[bsy]|E[rsu]|F[emr]?|"
-        "G[ade]|H[efgos]?|I[nr]?|Kr?|L[airu]|M[dgnot]|N[abdeiop]?|"
-        "Os?|P[abdmortu]?|R[abefghnu]|S[bcegimnr]?|T[abcehilm]|"
-        "Uu[bhopqst]|U|V|W|Xe|Yb?|Z[nr]")
+        r"A[cglmrstu]|B[aehikr]?|C[adeflmnorsu]?|D[bsy]|E[rsu]|F[elmr]?|"
+        "G[ade]|H[efgos]?|I[nr]?|Kr?|L[airuv]|M[cdgnot]|N[abdehiop]?|"
+        "O[gs]?|P[abdmortu]?|R[abefghnu]|S[bcegimnr]?|T[abcehilms]|"
+        "U|V|W|Xe|Yb?|Z[nr]")
 
     # forward declare 'formula' so it can be used in definition of 'term'
     formula = Forward()

chempy/util/periodic.py

@@ -10,7 +10,7 @@
     'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn',
     'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf',
     'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds',
-    'Rg', 'Cn', 'Uut', 'Fl', 'Uup', 'Lv', 'Uus', 'Uuo'
+    'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og'
 )
 
 period_lengths = (2, 8, 8, 18, 18, 32, 32)
@@ -43,8 +43,8 @@
     'Berkelium', 'Californium', 'Einsteinium', 'Fermium', 'Mendelevium',
     'Nobelium', 'Lawrencium', 'Rutherfordium', 'Dubnium', 'Seaborgium',
     'Bohrium', 'Hassium', 'Meitnerium', 'Darmstadtium', 'Roentgenium',
-    'Copernicium', '(Ununtrium)', 'Flerovium', '(Ununpentium)',
-    'Livermorium', '(Ununseptium)', '(Ununoctium)'
+    'Copernicium', 'Nihonium', 'Flerovium', 'Moscovium',
+    'Livermorium', 'Tennessine', 'Oganesson'
 )
 
 lower_names = tuple(n.lower().lstrip('(').rstrip(')') for n in names)
@@ -74,8 +74,8 @@ def atomic_number(name):
     " 186.207(1) 190.23(3) 192.217(3) 195.084(9) 196.966569(5) 200.592(3)"
     " 204.38 207.2(1) 208.98040(1) [209] [210] [222] [223] [226] [227]"
     " 232.0377(4) 231.03588(2) 238.02891(3) [237] [244] [243] [247] [247]"
-    " [251] [252] [257] [258] [259] [266] [267] [268] [269] [270] [269]"
-    " [278] [281] [282] [285] [286] [289] [289] [293] [294] [294]"
+    " [251] [252] [257] [258] [259] [266] [267] [268] [269] [270] [271]"
+    " [278] [281] [282] [285] [286] [289] [290] [293] [294] [294]"
 )
 
 

chempy/util/tests/test_periodic.py

@@ -3,15 +3,15 @@
 
 import pytest
 
-from ..periodic import atomic_number, mass_from_composition, relative_atomic_masses, groups
+from ..periodic import atomic_number, mass_from_composition, relative_atomic_masses, groups, symbols
 from ..testing import requires
 from ..parsing import formula_to_composition, parsing_library
 
 
 def test_atomic_number():
     assert atomic_number('U') == 92
     assert atomic_number('carbon') == 6
-    assert atomic_number('ununpentium') == 115
+    assert atomic_number('oganesson') == 118
     with pytest.raises(ValueError):
         atomic_number('unobtainium')
 
@@ -43,3 +43,22 @@ def test_mass_from_composition__formula():
 
     Fminus = mass_from_composition(formula_to_composition('F/-'))
     assert abs(Fminus - 18.998403163 - 5.489e-4) < 1e-7
+
+
+def test_molar_masses_of_the_elements_gh172():
+    from chempy import Substance
+    previous_mass = 0
+    for symbol in symbols:
+        this_mass = Substance.from_formula(symbol).mass
+        # Note that any average atomic masses of naturally occurring isotopes loose their
+        # meaning for trans-uranium elements. The numbers are almost to be considered arbitrary
+        # and the user needs to know what isotope they have at hand (and use isotopic mass).
+        if symbol in ('K', 'Ni', 'I', 'Pa', 'Np', 'Am'):
+            assert this_mass < previous_mass
+        elif symbol in ('Bk', 'Og'):
+            assert this_mass == previous_mass
+        else:
+            assert this_mass > previous_mass
+        previous_mass = this_mass
+
+    assert Substance.from_formula('Hs').mass == 271