from collections import defaultdict from pathlib import Path import pytest import openmc from openmc.data import decay_photon_energy import openmc.examples import openmc.model import openmc.stats def test_attributes(uo2): assert uo2.name == 'UO2' assert uo2.id == 100 assert uo2.depletable def test_add_nuclide(): """Test adding nuclides.""" m = openmc.Material() m.add_nuclide('U235', 1.0) with pytest.raises(TypeError): m.add_nuclide('H1', '1.0') with pytest.raises(TypeError): m.add_nuclide(1.0, 'H1') with pytest.raises(ValueError): m.add_nuclide('H1', 1.0, 'oa') def test_add_components(): """Test adding multipe elements or nuclides at once""" m = openmc.Material() components = {'H1': 2.0, 'O16': 1.0, 'Zr': 1.0, 'O': 1.0, 'Ag110_m1': 1.0, 'U': {'percent': 1.0, 'enrichment': 4.5}, 'Li': {'percent': 1.0, 'enrichment': 60.0, 'enrichment_target': 'Li7'}, 'H': {'percent': 1.0, 'enrichment': 50.0, 'enrichment_target': 'H2', 'enrichment_type': 'wo'}} m.add_components(components) with pytest.raises(ValueError): m.add_components({'U': {'percent': 1.0, 'enrichment': 100.0}}) with pytest.raises(ValueError): m.add_components({'Pu': {'percent': 1.0, 'enrichment': 3.0}}) with pytest.raises(ValueError): m.add_components({'U': {'percent': 1.0, 'enrichment': 70.0, 'enrichment_target':'U235'}}) with pytest.raises(ValueError): m.add_components({'He': {'percent': 1.0, 'enrichment': 17.0, 'enrichment_target': 'He6'}}) with pytest.raises(ValueError): m.add_components({'li': 1.0}) # should fail as 1st char is lowercase with pytest.raises(ValueError): m.add_components({'LI': 1.0}) # should fail as 2nd char is uppercase with pytest.raises(ValueError): m.add_components({'Xx': 1.0}) # should fail as Xx is not an element with pytest.raises(ValueError): m.add_components({'n': 1.0}) # check to avoid n for neutron being accepted with pytest.raises(TypeError): m.add_components({'H1': '1.0'}) with pytest.raises(TypeError): m.add_components({1.0: 'H1'}, percent_type = 'wo') with pytest.raises(ValueError): m.add_components({'H1': 1.0}, percent_type = 'oa') def test_nuclides_to_ignore(run_in_tmpdir): """Test nuclides_to_ignore when exporting a material to XML""" m = openmc.Material() m.add_nuclide('U235', 1.0) m.add_nuclide('H1', 1.0) m.add_nuclide('O16', 1.0) mats = openmc.Materials([m]) mats.export_to_xml(nuclides_to_ignore=['H1']) test_mats = openmc.Materials.from_xml() assert 'H1' not in test_mats[0].get_nuclides() def test_remove_nuclide(): """Test removing nuclides.""" m = openmc.Material() for nuc, percent in [('H1', 1.0), ('H2', 1.0), ('H1', 2.0), ('H2', 2.0)]: m.add_nuclide(nuc, percent) m.remove_nuclide('H1') assert len(m.nuclides) == 2 assert all(nuc.name == 'H2' for nuc in m.nuclides) assert m.nuclides[0].percent == 1.0 assert m.nuclides[1].percent == 2.0 def test_remove_elements(): """Test removing elements.""" m = openmc.Material() for elem, percent in [('Li', 1.0), ('Be', 1.0)]: m.add_element(elem, percent) m.remove_element('Li') assert len(m.nuclides) == 1 assert m.nuclides[0].name == 'Be9' assert m.nuclides[0].percent == 1.0 def test_add_element(): """Test adding elements.""" m = openmc.Material() m.add_element('Zr', 1.0) m.add_element('U', 1.0, enrichment=4.5) m.add_element('Li', 1.0, enrichment=60.0, enrichment_target='Li7') m.add_element('H', 1.0, enrichment=50.0, enrichment_target='H2', enrichment_type='wo') with pytest.raises(ValueError): m.add_element('U', 1.0, enrichment=100.0) with pytest.raises(ValueError): m.add_element('Pu', 1.0, enrichment=3.0) with pytest.raises(ValueError): m.add_element('U', 1.0, enrichment=70.0, enrichment_target='U235') with pytest.raises(ValueError): m.add_element('He', 1.0, enrichment=17.0, enrichment_target='He6') with pytest.raises(ValueError): m.add_element('li', 1.0) # should fail as 1st char is lowercase with pytest.raises(ValueError): m.add_element('LI', 1.0) # should fail as 2nd char is uppercase with pytest.raises(ValueError): m.add_element('Xx', 1.0) # should fail as Xx is not an element with pytest.raises(ValueError): m.add_element('n', 1.0) # check to avoid n for neutron being accepted 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_add_elements_by_formula(): """Test adding elements from a formula""" # testing the correct nuclides and elements are added to a material m = openmc.Material() m.add_elements_from_formula('Li4SiO4') # checking the ratio of elements is 4:1:4 for Li:Si:O elem = defaultdict(float) for nuclide, adens in m.get_nuclide_atom_densities().items(): if nuclide.startswith("Li"): elem["Li"] += adens if nuclide.startswith("Si"): elem["Si"] += adens if nuclide.startswith("O"): elem["O"] += adens total_number_of_atoms = 9 assert elem["Li"] == pytest.approx(4./total_number_of_atoms) assert elem["Si"] == pytest.approx(1./total_number_of_atoms) assert elem["O"] == pytest.approx(4/total_number_of_atoms) # testing the correct nuclides are added to the Material ref_dens = {'Li6': 0.033728, 'Li7': 0.410715, 'Si28': 0.102477, 'Si29': 0.0052035, 'Si30': 0.0034301, 'O16': 0.443386, 'O17': 0.000168} nuc_dens = m.get_nuclide_atom_densities() for nuclide in ref_dens: assert nuc_dens[nuclide] == pytest.approx(ref_dens[nuclide], 1e-2) # testing the correct nuclides are added to the Material when enriched m = openmc.Material() m.add_elements_from_formula('Li4SiO4', enrichment=60., enrichment_target='Li6') ref_dens = {'Li6': 0.2666, 'Li7': 0.1777, 'Si28': 0.102477, 'Si29': 0.0052035, 'Si30': 0.0034301, 'O16': 0.443386, 'O17': 0.000168} nuc_dens = m.get_nuclide_atom_densities() for nuclide in ref_dens: assert nuc_dens[nuclide] == pytest.approx(ref_dens[nuclide], 1e-2) # testing the use of brackets m = openmc.Material() m.add_elements_from_formula('Mg2(NO3)2') # checking the ratio of elements is 2:2:6 for Mg:N:O elem = defaultdict(float) for nuclide, adens in m.get_nuclide_atom_densities().items(): if nuclide.startswith("Mg"): elem["Mg"] += adens if nuclide.startswith("N"): elem["N"] += adens if nuclide.startswith("O"): elem["O"] += adens total_number_of_atoms = 10 assert elem["Mg"] == pytest.approx(2./total_number_of_atoms) assert elem["N"] == pytest.approx(2./total_number_of_atoms) assert elem["O"] == pytest.approx(6/total_number_of_atoms) # testing the correct nuclides are added when brackets are used ref_dens = {'Mg24': 0.157902, 'Mg25': 0.02004, 'Mg26': 0.022058, 'N14': 0.199267, 'N15': 0.000732, 'O16': 0.599772, 'O17': 0.000227} nuc_dens = m.get_nuclide_atom_densities() for nuclide in ref_dens: assert nuc_dens[nuclide] == pytest.approx(ref_dens[nuclide], 1e-2) # testing non integer multiplier results in a value error m = openmc.Material() with pytest.raises(ValueError): m.add_elements_from_formula('Li4.2SiO4') # testing lowercase elements results in a value error m = openmc.Material() with pytest.raises(ValueError): m.add_elements_from_formula('li4SiO4') # testing lowercase elements results in a value error m = openmc.Material() with pytest.raises(ValueError): m.add_elements_from_formula('Li4Sio4') # testing incorrect character in formula results in a value error m = openmc.Material() with pytest.raises(ValueError): m.add_elements_from_formula('Li4$SiO4') # testing unequal opening and closing brackets m = openmc.Material() with pytest.raises(ValueError): m.add_elements_from_formula('Fe(H2O)4(OH)2)') def test_density(): m = openmc.Material() for unit in ['g/cm3', 'g/cc', 'kg/m3', 'atom/b-cm', 'atom/cm3']: m.set_density(unit, 1.0) with pytest.raises(ValueError): m.set_density('g/litre', 1.0) def test_salphabeta(): m = openmc.Material() m.add_s_alpha_beta('c_H_in_H2O', 0.5) def test_repr(): m = openmc.Material() m.add_nuclide('Zr90', 1.0) m.add_nuclide('H2', 0.5) m.add_s_alpha_beta('c_D_in_D2O') m.set_density('sum') m.temperature = 600.0 repr(m) def test_macroscopic(run_in_tmpdir): m = openmc.Material(name='UO2') m.add_macroscopic('UO2') with pytest.raises(ValueError): m.add_nuclide('H1', 1.0) with pytest.raises(ValueError): m.add_element('O', 1.0) with pytest.raises(ValueError): m.add_macroscopic('Other') m2 = openmc.Material() m2.add_nuclide('He4', 1.0) with pytest.raises(ValueError): m2.add_macroscopic('UO2') # Make sure we can remove/add macroscopic m.remove_macroscopic('UO2') m.add_macroscopic('UO2') repr(m) # Make sure we can export a material with macroscopic data mats = openmc.Materials([m]) mats.export_to_xml() def test_paths(): model = openmc.examples.pwr_assembly() model.geometry.determine_paths() fuel = model.materials[0] assert fuel.num_instances == 264 assert len(fuel.paths) == 264 def test_isotropic(): m1 = openmc.Material() m1.add_nuclide('U235', 1.0) m1.add_nuclide('O16', 2.0) m1.isotropic = ['O16'] assert m1.isotropic == ['O16'] m2 = openmc.Material() m2.add_nuclide('H1', 1.0) mats = openmc.Materials([m1, m2]) mats.make_isotropic_in_lab() assert m1.isotropic == ['U235', 'O16'] assert m2.isotropic == ['H1'] def test_get_nuclides(): mat = openmc.Material() mat.add_nuclide('Li6', 1.0) assert mat.get_nuclides() == ['Li6'] assert mat.get_nuclides(element='Li') == ['Li6'] assert mat.get_nuclides(element='Be') == [] mat.add_element('Li', 1.0) assert mat.get_nuclides() == ['Li6', 'Li7'] assert mat.get_nuclides(element='Be') == [] mat.add_element('Be', 1.0) assert mat.get_nuclides() == ['Li6', 'Li7', 'Be9'] assert mat.get_nuclides(element='Be') == ['Be9'] def test_get_elements(): # test that zero elements exist on creation m = openmc.Material() assert len(m.get_elements()) == 0 # test addition of a single element m.add_element('Li', 0.2) assert m.get_elements() == ["Li"] # test that adding the same element m.add_element('Li', 0.3) assert m.get_elements() == ["Li"] # test adding another element m.add_element('Si', 0.3) assert m.get_elements() == ["Li", "Si"] # test adding a third element m.add_element('O', 0.4) assert m.get_elements() == ["Li", "O", "Si"] # test removal of nuclides m.remove_nuclide('O16') m.remove_nuclide('O17') assert m.get_elements() == ["Li", "Si"] def test_get_nuclide_densities(uo2): nucs = uo2.get_nuclide_densities() for nuc, density, density_type in nucs.values(): assert nuc in ('U235', 'O16') assert density > 0 assert density_type in ('ao', 'wo') def test_get_nuclide_atom_densities(uo2): for nuc, density in uo2.get_nuclide_atom_densities().items(): assert nuc in ('U235', 'O16') assert density > 0 def test_get_nuclide_atom_densities_specific(uo2): one_nuc = uo2.get_nuclide_atom_densities(nuclide='O16') assert list(one_nuc.keys()) == ['O16'] assert list(one_nuc.values())[0] > 0 all_nuc = uo2.get_nuclide_atom_densities() assert all_nuc['O16'] == one_nuc['O16'] def test_get_nuclide_atoms(): mat = openmc.Material() mat.add_nuclide('Li6', 1.0) mat.set_density('atom/cm3', 3.26e20) mat.volume = 100.0 atoms = mat.get_nuclide_atoms() assert atoms['Li6'] == pytest.approx(mat.density * mat.volume) atoms = mat.get_nuclide_atoms(volume=10.0) assert atoms['Li6'] == pytest.approx(mat.density * 10.0) def test_mass(): m = openmc.Material() m.add_nuclide('Zr90', 1.0, 'wo') m.add_nuclide('U235', 1.0, 'wo') m.set_density('g/cm3', 2.0) m.volume = 10.0 assert m.get_mass_density('Zr90') == pytest.approx(1.0) assert m.get_mass_density('U235') == pytest.approx(1.0) assert m.get_mass_density() == pytest.approx(2.0) assert m.get_mass('Zr90') == pytest.approx(10.0) assert m.get_mass('U235') == pytest.approx(10.0) assert m.get_mass() == pytest.approx(20.0) assert m.fissionable_mass == pytest.approx(10.0) # Test with volume specified as argument assert m.get_mass('Zr90', volume=1.0) == pytest.approx(1.0) def test_materials(run_in_tmpdir): m1 = openmc.Material() m1.add_nuclide('U235', 1.0, 'wo') m1.add_nuclide('O16', 2.0, 'wo') m1.set_density('g/cm3', 10.0) m1.depletable = True m1.temperature = 900.0 m2 = openmc.Material() m2.add_nuclide('H1', 2.0) m2.add_nuclide('O16', 1.0) m2.add_s_alpha_beta('c_H_in_H2O') m2.set_density('kg/m3', 1000.0) mats = openmc.Materials([m1, m2]) mats.cross_sections = '/some/fake/cross_sections.xml' mats.export_to_xml() def test_borated_water(): # Test against reference values from the BEAVRS benchmark. m = openmc.model.borated_water(975, 566.5, 15.51, material_id=50) assert m.density == pytest.approx(0.7405, 1e-3) assert m.temperature == pytest.approx(566.5) assert m._sab[0][0] == 'c_H_in_H2O' ref_dens = {'B10':8.0023e-06, 'B11':3.2210e-05, 'H1':4.9458e-02, 'O16':2.4672e-02} nuc_dens = m.get_nuclide_atom_densities() for nuclide in ref_dens: assert nuc_dens[nuclide] == pytest.approx(ref_dens[nuclide], 1e-2) assert m.id == 50 # Test the Celsius conversion. m = openmc.model.borated_water(975, 293.35, 15.51, 'C') assert m.density == pytest.approx(0.7405, 1e-3) # Test Fahrenheit and psi conversions. m = openmc.model.borated_water(975, 560.0, 2250.0, 'F', 'psi') assert m.density == pytest.approx(0.7405, 1e-3) # Test the density override m = openmc.model.borated_water(975, 566.5, 15.51, density=0.9) assert m.density == pytest.approx(0.9, 1e-3) def test_from_xml(run_in_tmpdir): # Create a materials.xml file m1 = openmc.Material(1, 'water') m1.add_nuclide('H1', 1.0) m1.add_nuclide('O16', 2.0) m1.add_s_alpha_beta('c_H_in_H2O') m1.temperature = 300 m1.volume = 100 m1.set_density('g/cm3', 0.9) m1.isotropic = ['H1'] m2 = openmc.Material(2, 'zirc') m2.add_nuclide('Zr90', 1.0, 'wo') m2.set_density('kg/m3', 10.0) m3 = openmc.Material(3) m3.add_nuclide('N14', 0.02) mats = openmc.Materials([m1, m2, m3]) mats.cross_sections = 'fake_path.xml' mats.export_to_xml() # Regenerate materials from XML mats = openmc.Materials.from_xml() assert len(mats) == 3 m1 = mats[0] assert m1.id == 1 assert m1.name == 'water' assert m1.nuclides == [('H1', 1.0, 'ao'), ('O16', 2.0, 'ao')] assert m1.isotropic == ['H1'] assert m1.temperature == 300 assert m1.volume == 100 m2 = mats[1] assert m2.nuclides == [('Zr90', 1.0, 'wo')] assert m2.density == 10.0 assert m2.density_units == 'kg/m3' assert mats[2].density_units == 'sum' def test_mix_materials(): m1 = openmc.Material() m1.add_nuclide('U235', 1.) m1dens = 10.0 m1amm = m1.average_molar_mass m1.set_density('g/cm3', m1dens) m2 = openmc.Material() m2.add_nuclide('Zr90', 1.) m2dens = 2.0 m2amm = m2.average_molar_mass m2.set_density('g/cm3', m2dens) f0, f1 = 0.6, 0.4 dens3 = (f0*m1amm + f1*m2amm) / (f0*m1amm/m1dens + f1*m2amm/m2dens) dens4 = 1. / (f0 / m1dens + f1 / m2dens) dens5 = f0*m1dens + f1*m2dens m3 = openmc.Material.mix_materials([m1, m2], [f0, f1], percent_type='ao') m4 = openmc.Material.mix_materials([m1, m2], [f0, f1], percent_type='wo') m5 = openmc.Material.mix_materials([m1, m2], [f0, f1], percent_type='vo') assert m3.density == pytest.approx(dens3) assert m4.density == pytest.approx(dens4) assert m5.density == pytest.approx(dens5) def test_get_activity(): """Tests the activity of stable, metastable and active materials""" # Creates a material with stable isotopes to check the activity is 0 m1 = openmc.Material() m1.add_element("Fe", 0.7) m1.add_element("Li", 0.3) m1.set_density('g/cm3', 1.5) # activity in Bq/cc and Bq/g should not require volume setting assert m1.get_activity(units='Bq/cm3') == 0 assert m1.get_activity(units='Bq/g') == 0 m1.volume = 1 assert m1.get_activity(units='Bq') == 0 # Checks that 1g of tritium has the correct activity scaling m2 = openmc.Material() m2.add_nuclide("H3", 1) m2.set_density('g/cm3', 1) m2.volume = 1 assert pytest.approx(m2.get_activity(units='Bq')) == 3.559778e14 m2.set_density('g/cm3', 2) assert pytest.approx(m2.get_activity(units='Bq')) == 3.559778e14*2 m2.volume = 3 assert pytest.approx(m2.get_activity(units='Bq')) == 3.559778e14*2*3 # Checks that 1 mol of a metastable nuclides has the correct activity m3 = openmc.Material() m3.add_nuclide("Tc99_m1", 1) m3.set_density('g/cm3', 1) m3.volume = 98.9 assert pytest.approx(m3.get_activity(units='Bq'), rel=0.001) == 1.93e19 # Checks that specific and volumetric activity of tritium are correct m4 = openmc.Material() m4.add_nuclide("H3", 1) m4.set_density('g/cm3', 1.5) assert pytest.approx(m4.get_activity(units='Bq/g')) == 355978108155965.94 # [Bq/g] assert pytest.approx(m4.get_activity(units='Bq/g', by_nuclide=True)["H3"]) == 355978108155965.94 # [Bq/g] assert pytest.approx(m4.get_activity(units='Bq/cm3')) == 355978108155965.94*3/2 # [Bq/cc] assert pytest.approx(m4.get_activity(units='Bq/cm3', by_nuclide=True)["H3"]) == 355978108155965.94*3/2 # [Bq/cc] # volume is required to calculate total activity m4.volume = 10. assert pytest.approx(m4.get_activity(units='Bq')) == 355978108155965.94*3/2*10 # [Bq] # Test with volume specified as argument assert pytest.approx(m4.get_activity(units='Bq', volume=1.0)) == 355978108155965.94*3/2 def test_get_decay_heat(): # Set chain file for testing openmc.config['chain_file'] = Path(__file__).parents[1] / 'chain_simple.xml' """Tests the decay heat of stable, metastable and active materials""" m1 = openmc.Material() m1.add_nuclide("U235", 0.2) m1.add_nuclide("U238", 0.8) m1.set_density('g/cm3', 10.5) # decay heat in W/cc and W/g should not require volume setting assert m1.get_decay_heat(units='W/cm3') == 0 assert m1.get_decay_heat(units='W/g') == 0 m1.volume = 1 assert m1.get_decay_heat(units='W') == 0 # Checks that 1g of tritium has the correct decay heat scaling m2 = openmc.Material() m2.add_nuclide("I135", 1) m2.set_density('g/cm3', 1) m2.volume = 1 assert pytest.approx(m2.get_decay_heat(units='W')) == 40175.15720273193 m2.set_density('g/cm3', 2) assert pytest.approx(m2.get_decay_heat(units='W')) == 40175.15720273193*2 m2.volume = 3 assert pytest.approx(m2.get_decay_heat(units='W')) == 40175.15720273193*2*3 # Checks that 1 mol of a metastable nuclides has the correct decay heat m3 = openmc.Material() m3.add_nuclide("Xe135", 1) m3.set_density('g/cm3', 1) m3.volume = 98.9 assert pytest.approx(m3.get_decay_heat(units='W'), rel=0.001) == 846181.2921143445 # Checks that specific and volumetric decay heat of tritium are correct m4 = openmc.Material() m4.add_nuclide("I135", 1) m4.set_density('g/cm3', 1.5) assert pytest.approx(m4.get_decay_heat(units='W/g')) == 40175.15720273193 # [W/g] assert pytest.approx(m4.get_decay_heat(units='W/g', by_nuclide=True)["I135"]) == 40175.15720273193 # [W/g] assert pytest.approx(m4.get_decay_heat(units='W/cm3')) == 40175.15720273193*3/2 # [W/cc] assert pytest.approx(m4.get_decay_heat(units='W/cm3', by_nuclide=True)["I135"]) == 40175.15720273193*3/2 #[W/cc] # volume is required to calculate total decay heat m4.volume = 10. assert pytest.approx(m4.get_decay_heat(units='W')) == 40175.15720273193*3/2*10 # [W] # Test with volume specified as argument assert pytest.approx(m4.get_decay_heat(units='W', volume=1.0)) == 40175.15720273193*3/2 def test_decay_photon_energy(): # Set chain file for testing openmc.config['chain_file'] = Path(__file__).parents[1] / 'chain_simple.xml' # Material representing single atom of I135 and Cs135 m = openmc.Material() m.add_nuclide('I135', 1.0e-24) m.add_nuclide('Cs135', 1.0e-24) m.volume = 1.0 # Get decay photon source and make sure it's the right type src = m.get_decay_photon_energy() assert isinstance(src, openmc.stats.Discrete) # Make sure units/volume work as expected src_v2 = m.get_decay_photon_energy(volume=2.0) assert src.p * 2.0 == pytest.approx(src_v2.p) src_per_cm3 = m.get_decay_photon_energy(units='Bq/cm3', volume=100.0) assert (src.p == src_per_cm3.p).all() # If we add Xe135 (which has a tabular distribution), the photon source # should be a mixture distribution m.add_nuclide('Xe135', 1.0e-24) src = m.get_decay_photon_energy() assert isinstance(src, openmc.stats.Mixture) # With a single atom of each, the intensity of the photon source should be # equal to the sum of the intensities for each nuclide def intensity(src): return src.integral() if src is not None else 0.0 assert src.integral() == pytest.approx(sum( intensity(decay_photon_energy(nuc)) for nuc in m.get_nuclides() ), rel=1e-3) # When the clipping threshold is zero, the intensities should match exactly src = m.get_decay_photon_energy(0.0) assert src.integral() == pytest.approx(sum( intensity(decay_photon_energy(nuc)) for nuc in m.get_nuclides() )) # A material with no unstable nuclides should have no decay photon source stable = openmc.Material() stable.add_nuclide('Gd156', 1.0) stable.volume = 1.0 assert stable.get_decay_photon_energy() is None