diff --git a/docs/source/usersguide/materials.rst b/docs/source/usersguide/materials.rst index 8472768489..69647342a4 100644 --- a/docs/source/usersguide/materials.rst +++ b/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 diff --git a/openmc/data/data.py b/openmc/data/data.py index e813209f0a..5440dec7cf 100644 --- a/openmc/data/data.py +++ b/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', diff --git a/openmc/material.py b/openmc/material.py index 996d6a3327..122d7d8ca8 100644 --- a/openmc/material.py +++ b/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): diff --git a/tests/unit_tests/test_material.py b/tests/unit_tests/test_material.py index cbff16e403..095df8df9b 100644 --- a/tests/unit_tests/test_material.py +++ b/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()