Merge pull request #1495 from ChasingNeutrons/develop

Adding elements by name rather than symbol #1468

docs/source/usersguide/materials.rst

@@ -40,6 +40,12 @@ of an element, you specify the element itself. For example,
 
    mat.add_element('C', 1.0)
 
+This method can also accept case-insensitive element names such as
+
+::
+
+  mat.add_element('aluminium', 1.0)
+   
 Internally, OpenMC stores data on the atomic masses and natural abundances of
 all known isotopes and then uses this data to determine what isotopes should be
 added to the material. When the material is later exported to XML for use by the

openmc/data/data.py

@@ -110,6 +110,49 @@ NATURAL_ABUNDANCE = {
     'U238': 0.992742
 }
 
+# Dictionary to give element symbols from IUPAC names
+# (and some common mispellings)
+ELEMENT_SYMBOL = {'neutron': 'n', 'hydrogen': 'H', 'helium': 'He',
+                 'lithium': 'Li', 'beryllium': 'Be', 'boron': 'B',
+                 'carbon': 'C', 'nitrogen': 'N', 'oxygen': 'O', 'fluorine': 'F',
+                 'neon': 'Ne', 'sodium': 'Na', 'magnesium': 'Mg',
+                 'aluminium': 'Al', 'aluminum': 'Al', 'silicon': 'Si',
+                 'phosphorus': 'P', 'sulfur': 'S', 'sulphur': 'S',
+                 'chlorine': 'Cl', 'argon': 'Ar', 'potassium': 'K',
+                 'calcium': 'Ca', 'scandium': 'Sc', 'titanium': 'Ti',
+                 'vanadium': 'V', 'chromium': 'Cr', 'manganese': 'Mn',
+                 'iron': 'Fe', 'cobalt': 'Co', 'nickel': 'Ni', 'copper': 'Cu',
+                 'zinc': 'Zn', 'gallium': 'Ga', 'germanium': 'Ge',
+                 'arsenic': 'As', 'selenium': 'Se', 'bromine': 'Br',
+                 'krypton': 'Kr', 'rubidium': 'Rb', 'strontium': 'Sr',
+                 'yttrium': 'Y', 'zirconium': 'Zr', 'niobium': 'Nb',
+                 'molybdenum': 'Mo', 'technetium': 'Tc', 'ruthenium': 'Ru',
+                 'rhodium': 'Rh', 'palladium': 'Pd', 'silver': 'Ag',
+                 'cadmium': 'Cd', 'indium': 'In', 'tin': 'Sn', 'antimony': 'Sb',
+                 'tellurium': 'Te', 'iodine': 'I', 'xenon': 'Xe',
+                 'caesium': 'Cs', 'cesium': 'Cs', 'barium': 'Ba',
+                 'lanthanum': 'La', 'cerium': 'Ce', 'praseodymium': 'Pr',
+                 'neodymium': 'Nd', 'promethium': 'Pm', 'samarium': 'Sm',
+                 'europium': 'Eu', 'gadolinium': 'Gd', 'terbium': 'Tb',
+                 'dysprosium': 'Dy', 'holmium': 'Ho', 'erbium': 'Er',
+                 'thulium': 'Tm', 'ytterbium': 'Yb', 'lutetium': 'Lu',
+                 'hafnium': 'Hf', 'tantalum': 'Ta', 'tungsten': 'W',
+                 'wolfram': 'W', 'rhenium': 'Re', 'osmium': 'Os',
+                 'iridium': 'Ir', 'platinum': 'Pt', 'gold': 'Au',
+                 'mercury': 'Hg', 'thallium': 'Tl', 'lead': 'Pb',
+                 'bismuth': 'Bi', 'polonium': 'Po', 'astatine': 'At',
+                 'radon': 'Rn', 'francium': 'Fr', 'radium': 'Ra',
+                 'actinium': 'Ac', 'thorium': 'Th', 'protactinium': 'Pa',
+                 'uranium': 'U', 'neptunium': 'Np', 'plutonium': 'Pu',
+                 'americium': 'Am', 'curium': 'Cm', 'berkelium': 'Bk',
+                 'californium': 'Cf', 'einsteinium': 'Es', 'fermium': 'Fm',
+                 'mendelevium': 'Md', 'nobelium': 'No', 'lawrencium': 'Lr',
+                 'rutherfordium': 'Rf', 'dubnium': 'Db', 'seaborgium': 'Sg',
+                 'bohrium': 'Bh', 'hassium': 'Hs', 'meitnerium': 'Mt',
+                 'darmstadtium': 'Ds', 'roentgenium': 'Rg', 'copernicium': 'Cn',
+                 'nihonium': 'Nh', 'flerovium': 'Fl', 'moscovium': 'Mc',
+                 'livermorium': 'Lv', 'tennessine': 'Ts', 'oganesson': 'Og'}
+
 ATOMIC_SYMBOL = {0: 'n', 1: 'H', 2: 'He', 3: 'Li', 4: 'Be', 5: 'B', 6: 'C',
                  7: 'N', 8: 'O', 9: 'F', 10: 'Ne', 11: 'Na', 12: 'Mg', 13: 'Al',
                  14: 'Si', 15: 'P', 16: 'S', 17: 'Cl', 18: 'Ar', 19: 'K',

openmc/material.py

@@ -505,7 +505,7 @@ class Material(IDManagerMixin):
         Parameters
         ----------
         element : str
-            Element to add, e.g., 'Zr'
+            Element to add, e.g., 'Zr' or 'Zirconium'
         percent : float
             Atom or weight percent
         percent_type : {'ao', 'wo'}, optional
@@ -517,10 +517,24 @@ class Material(IDManagerMixin):
             (natural composition).
 
         """
+        
         cv.check_type('nuclide', element, str)
         cv.check_type('percent', percent, Real)
         cv.check_value('percent type', percent_type, {'ao', 'wo'})
 
+        # Make sure element name is just that
+        if not element.isalpha():
+            raise ValueError("Element name should be given by the "
+                             "element's symbol or name, e.g., 'Zr', 'zirconium'")
+
+        # Allow for element identifier to be given as a symbol or name
+        if len(element) > 2:
+            el = element.lower()
+            element = openmc.data.ELEMENT_SYMBOL.get(el)
+            if element is None:
+                msg = 'Element name "{}" not recognised'.format(el)
+                raise ValueError(msg)
+
         if self._macroscopic is not None:
             msg = 'Unable to add an Element to Material ID="{}" as a ' \
                   'macroscopic data-set has already been added'.format(self._id)
@@ -551,11 +565,6 @@ class Material(IDManagerMixin):
                       format(enrichment, self._id)
                 warnings.warn(msg)
 
-        # Make sure element name is just that
-        if not element.isalpha():
-            raise ValueError("Element name should be given by the "
-                             "element's symbol, e.g., 'Zr'")
-
         # Add naturally-occuring isotopes
         element = openmc.Element(element)
         for nuclide in element.expand(percent, percent_type, enrichment):

tests/unit_tests/test_material.py

@@ -34,6 +34,22 @@ def test_elements():
     with pytest.raises(ValueError):
         m.add_element('Pu', 1.0, enrichment=3.0)
 
+def test_elements_by_name():
+    """Test adding elements by name"""
+    m = openmc.Material()
+    m.add_element('woLfrAm', 1.0)
+    with pytest.raises(ValueError):
+        m.add_element('uranum', 1.0)
+    m.add_element('uRaNiUm', 1.0)
+    m.add_element('Aluminium', 1.0)
+    a = openmc.Material()
+    b = openmc.Material()
+    c = openmc.Material()
+    a.add_element('sulfur', 1.0)
+    b.add_element('SulPhUR', 1.0)
+    c.add_element('S', 1.0)
+    assert a._nuclides == b._nuclides
+    assert b._nuclides == c._nuclides
 
 def test_density():
     m = openmc.Material()