from collections.abc import Callable from math import exp import os import random import numpy as np import pytest import openmc.data from . import needs_njoy @pytest.fixture(scope='module') def h2o(): """H in H2O thermal scattering data.""" directory = os.path.dirname(os.environ['OPENMC_CROSS_SECTIONS']) filename = os.path.join(directory, 'c_H_in_H2O.h5') return openmc.data.ThermalScattering.from_hdf5(filename) @pytest.fixture(scope='module') def graphite(): """Graphite thermal scattering data.""" directory = os.path.dirname(os.environ['OPENMC_CROSS_SECTIONS']) filename = os.path.join(directory, 'c_Graphite.h5') return openmc.data.ThermalScattering.from_hdf5(filename) @pytest.fixture(scope='module') def h2o_njoy(): """H in H2O generated using NJOY.""" endf_data = os.environ['OPENMC_ENDF_DATA'] path_h1 = os.path.join(endf_data, 'neutrons', 'n-001_H_001.endf') path_h2o = os.path.join(endf_data, 'thermal_scatt', 'tsl-HinH2O.endf') return openmc.data.ThermalScattering.from_njoy( path_h1, path_h2o, temperatures=[293.6, 500.0]) @pytest.fixture(scope='module') def hzrh(): """H in ZrH thermal scattering data.""" endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'thermal_scatt', 'tsl-HinZrH.endf') return openmc.data.ThermalScattering.from_endf(filename) @pytest.fixture(scope='module') def hzrh_njoy(): """H in ZrH generated using NJOY.""" endf_data = os.environ['OPENMC_ENDF_DATA'] path_h1 = os.path.join(endf_data, 'neutrons', 'n-001_H_001.endf') path_hzrh = os.path.join(endf_data, 'thermal_scatt', 'tsl-HinZrH.endf') with_endf_data = openmc.data.ThermalScattering.from_njoy( path_h1, path_hzrh, temperatures=[296.0], iwt=0 ) without_endf_data = openmc.data.ThermalScattering.from_njoy( path_h1, path_hzrh, temperatures=[296.0], use_endf_data=False, iwt=1 ) return with_endf_data, without_endf_data @pytest.fixture(scope='module') def sio2(): """SiO2 thermal scattering data.""" endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'thermal_scatt', 'tsl-SiO2.endf') return openmc.data.ThermalScattering.from_endf(filename) def test_h2o_attributes(h2o): assert h2o.name == 'c_H_in_H2O' assert h2o.nuclides == ['H1'] assert h2o.temperatures == ['294K'] assert h2o.atomic_weight_ratio == pytest.approx(0.999167) assert h2o.energy_max == pytest.approx(4.46) assert isinstance(repr(h2o), str) def test_h2o_xs(h2o): assert not h2o.elastic for temperature, func in h2o.inelastic.xs.items(): assert temperature.endswith('K') assert isinstance(func, Callable) def test_graphite_attributes(graphite): assert graphite.name == 'c_Graphite' assert graphite.nuclides == ['C0', 'C12', 'C13'] assert graphite.temperatures == ['296K'] assert graphite.atomic_weight_ratio == pytest.approx(11.898) assert graphite.energy_max == pytest.approx(4.46) def test_graphite_xs(graphite): for temperature, func in graphite.elastic.xs.items(): assert temperature.endswith('K') assert isinstance(func, openmc.data.CoherentElastic) for temperature, func in graphite.inelastic.xs.items(): assert temperature.endswith('K') assert isinstance(func, Callable) elastic = graphite.elastic.xs['296K'] assert elastic([1e-3, 1.0]) == pytest.approx([0.0, 0.62586153]) @needs_njoy def test_graphite_njoy(): endf_data = os.environ['OPENMC_ENDF_DATA'] path_c0 = os.path.join(endf_data, 'neutrons', 'n-006_C_000.endf') path_gr = os.path.join(endf_data, 'thermal_scatt', 'tsl-graphite.endf') graphite = openmc.data.ThermalScattering.from_njoy( path_c0, path_gr, temperatures=[296.0]) assert graphite.nuclides == ['C0', 'C12', 'C13'] assert graphite.atomic_weight_ratio == pytest.approx(11.898) assert graphite.energy_max == pytest.approx(2.02) assert graphite.temperatures == ['296K'] @needs_njoy def test_export_to_hdf5(tmpdir, h2o_njoy, hzrh_njoy, graphite): filename = str(tmpdir.join('water.h5')) h2o_njoy.export_to_hdf5(filename) assert os.path.exists(filename) # Graphite covers export of coherent elastic data filename = str(tmpdir.join('graphite.h5')) graphite.export_to_hdf5(filename) assert os.path.exists(filename) # H in ZrH covers export of incoherent elastic data, and incoherent # inelastic angle-energy distributions filename = str(tmpdir.join('hzrh.h5')) hzrh_njoy[0].export_to_hdf5(filename) assert os.path.exists(filename) hzrh_njoy[1].export_to_hdf5(filename, 'w') assert os.path.exists(filename) @needs_njoy def test_continuous_dist(h2o_njoy): for temperature, dist in h2o_njoy.inelastic.distribution.items(): assert temperature.endswith('K') assert isinstance(dist, openmc.data.IncoherentInelasticAE) def test_h2o_endf(): endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'thermal_scatt', 'tsl-HinH2O.endf') h2o = openmc.data.ThermalScattering.from_endf(filename) assert not h2o.elastic assert h2o.atomic_weight_ratio == pytest.approx(0.99917) assert h2o.energy_max == pytest.approx(3.99993) assert h2o.temperatures == ['294K', '350K', '400K', '450K', '500K', '550K', '600K', '650K', '800K'] def test_hzrh_attributes(hzrh): assert hzrh.atomic_weight_ratio == pytest.approx(0.99917) assert hzrh.energy_max == pytest.approx(1.9734) assert hzrh.temperatures == ['296K', '400K', '500K', '600K', '700K', '800K', '1000K', '1200K'] def test_hzrh_elastic(hzrh): rx = hzrh.elastic for temperature, func in rx.xs.items(): assert temperature.endswith('K') assert isinstance(func, openmc.data.IncoherentElastic) xs = rx.xs['296K'] sig_b, W = xs.bound_xs, xs.debye_waller assert sig_b == pytest.approx(81.98006) assert W == pytest.approx(8.486993) for i in range(10): E = random.uniform(0.0, hzrh.energy_max) assert xs(E) == pytest.approx(sig_b/2 * ((1 - exp(-4*E*W))/(2*E*W))) for temperature, dist in rx.distribution.items(): assert temperature.endswith('K') assert dist.debye_waller > 0.0 @needs_njoy def test_hzrh_njoy(hzrh_njoy): endf, ace = hzrh_njoy # First check version using ENDF incoherent elastic data assert endf.atomic_weight_ratio == pytest.approx(0.999167) assert endf.energy_max == pytest.approx(1.855) assert endf.temperatures == ['296K'] # Now check version using ACE incoherent elastic data (discretized) assert ace.atomic_weight_ratio == endf.atomic_weight_ratio assert ace.energy_max == endf.energy_max # Cross sections should be about the same (within 1%) E = np.linspace(1e-5, endf.energy_max) xs1 = endf.elastic.xs['296K'](E) xs2 = ace.elastic.xs['296K'](E) assert xs1 == pytest.approx(xs2, rel=0.01) # Check discrete incoherent elastic distribution d = ace.elastic.distribution['296K'] assert np.all((-1.0 <= d.mu_out) & (d.mu_out <= 1.0)) # Check discrete incoherent inelastic distribution d = endf.inelastic.distribution['296K'] assert d.skewed assert np.all((-1.0 <= d.mu_out) & (d.mu_out <= 1.0)) assert np.all((0.0 <= d.energy_out) & (d.energy_out < 3*endf.energy_max)) def test_sio2_attributes(sio2): assert sio2.atomic_weight_ratio == pytest.approx(27.84423) assert sio2.energy_max == pytest.approx(2.46675) assert sio2.temperatures == ['294K', '350K', '400K', '500K', '800K', '1000K', '1200K'] def test_sio2_elastic(sio2): rx = sio2.elastic for temperature, func in rx.xs.items(): assert temperature.endswith('K') assert isinstance(func, openmc.data.CoherentElastic) xs = rx.xs['294K'] assert len(xs) == 317 assert xs.bragg_edges[0] == pytest.approx(0.000711634) assert xs.factors[0] == pytest.approx(2.6958e-14) # Below first bragg edge, cross section should be zero E = xs.bragg_edges[0] / 2.0 assert xs(E) == 0.0 # Between bragg edges, cross section is P/E where P is the factor E = (xs.bragg_edges[0] + xs.bragg_edges[1]) / 2.0 P = xs.factors[0] assert xs(E) == pytest.approx(P / E) # Check the last Bragg edge E = 1.1 * xs.bragg_edges[-1] P = xs.factors[-1] assert xs(E) == pytest.approx(P / E) for temperature, dist in rx.distribution.items(): assert temperature.endswith('K') assert dist.coherent_xs is rx.xs[temperature] def test_get_thermal_name(): f = openmc.data.get_thermal_name # Names which are recognized assert f('lwtr') == 'c_H_in_H2O' assert f('hh2o') == 'c_H_in_H2O' with pytest.warns(UserWarning, match='is not recognized'): # Names which can be guessed assert f('lw00') == 'c_H_in_H2O' assert f('graphite') == 'c_Graphite' assert f('D_in_D2O') == 'c_D_in_D2O' # Not in values, but very close assert f('hluci') == 'c_H_in_C5O2H8' assert f('ortho_d') == 'c_ortho_D' # Names that don't remotely match anything assert f('boogie_monster') == 'c_boogie_monster' @pytest.fixture def fake_mixed_elastic(): fake_tsl = openmc.data.ThermalScattering("c_D_in_7LiD", 1.9968, 4.9, [0.0253]) fake_tsl.nuclides = ['H2'] # Create elastic reaction bragg_edges = [0.00370672, 0.00494229, 0.00988458, 0.01359131, 0.01482688, 0.01976918, 0.02347589, 0.02471147, 0.02965376, 0.03336048, 0.03953834, 0.04324506, 0.04448063, 0.04942292, 0.05312964, 0.05436522, 0.05930751, 0.06301423, 0.0642498 , 0.06919209, 0.07289881, 0.07907667, 0.08278339, 0.08401896, 0.08896126, 0.09266798, 0.09390355, 0.09884584, 0.1025526 , 0.1037882 , 0.1087305 , 0.1124372 , 0.1186151 , 0.1223218 , 0.1235574 , 0.1284997 , 0.1322064 , 0.133442 , 0.142091 , 0.1433266 , 0.1482688 , 0.1519756 , 0.1581534 , 0.1618601 , 0.1630957 , 0.168038 , 0.1717447 , 0.1729803 , 0.1779226 , 0.1816293 , 0.1828649 , 0.1878072 , 0.1915139 , 0.1976918 , 0.2026341 , 0.2075763 , 0.2125186 , 0.2174609 , 0.2224032 , 0.2273455 , 0.2421724 , 0.2471147 , 0.252057 , 0.2569993 , 0.2619415 , 0.2668838 , 0.2767684 , 0.2817107 , 0.2915953 , 0.3064222 , 0.3261913 , 0.366965] factors = [0.00375735, 0.01386287, 0.02595574, 0.02992438, 0.03549502, 0.03855745, 0.04058831, 0.04986305, 0.05703106, 0.05855471, 0.06078031, 0.06212291, 0.06656602, 0.06930339, 0.0697072 , 0.07201456, 0.07263853, 0.07313129, 0.07465531, 0.07714482, 0.07759976, 0.077809 , 0.07790282, 0.07927957, 0.08013058, 0.08026637, 0.08073475, 0.08112202, 0.08123039, 0.08187171, 0.08213756, 0.08218236, 0.08236572, 0.08240729, 0.08259795, 0.08297893, 0.08300455, 0.08314566, 0.08315611, 0.08337715, 0.08350026, 0.08350663, 0.08352815, 0.08353776, 0.0836098 , 0.08367017, 0.08367361, 0.0837242 , 0.08375069, 0.08375227, 0.08377006, 0.08381488, 0.08381644, 0.08382698, 0.08386266, 0.08387756, 0.08388445, 0.08388974, 0.08390341, 0.08391088, 0.08391695, 0.08392361, 0.08392684, 0.08392818, 0.08393161, 0.08393546, 0.08393685, 0.08393801, 0.08393976, 0.08394167, 0.08394288, 0.08394398] coherent_xs = openmc.data.CoherentElastic(bragg_edges, factors) incoherent_xs = openmc.data.Tabulated1D([0.00370672, 0.00370672], [0.00370672, 0.00370672]) elastic_xs = {'294K': openmc.data.Sum((coherent_xs, incoherent_xs))} coherent_dist = openmc.data.CoherentElasticAE(coherent_xs) incoherent_dist = openmc.data.IncoherentElasticAEDiscrete([ [-0.6, -0.18, 0.18, 0.6], [-0.6, -0.18, 0.18, 0.6] ]) elastic_dist = {'294K': openmc.data.MixedElasticAE(coherent_dist, incoherent_dist)} fake_tsl.elastic = openmc.data.ThermalScatteringReaction(elastic_xs, elastic_dist) # Create inelastic reaction inelastic_xs = {'294K': openmc.data.Tabulated1D([1.0e-5, 4.9], [13.4, 3.35])} breakpoints = [3] interpolation = [2] energy = [1.0e-5, 4.3e-2, 4.9] energy_out = [ openmc.data.Tabular([0.0002, 0.067, 0.146, 0.366], [0.25, 0.25, 0.25, 0.25]), openmc.data.Tabular([0.0001, 0.009, 0.137, 0.277], [0.25, 0.25, 0.25, 0.25]), openmc.data.Tabular([0.0579, 4.555, 4.803, 4.874], [0.25, 0.25, 0.25, 0.25]), ] for eout in energy_out: eout.normalize() eout.c = eout.cdf() discrete = openmc.stats.Discrete([-0.9, -0.6, -0.3, -0.1, 0.1, 0.3, 0.6, 0.9], [1/8]*8) discrete.c = discrete.cdf()[1:] mu = [[discrete]*4]*3 inelastic_dist = {'294K': openmc.data.IncoherentInelasticAE( breakpoints, interpolation, energy, energy_out, mu)} inelastic = openmc.data.ThermalScatteringReaction(inelastic_xs, inelastic_dist) fake_tsl.inelastic = inelastic return fake_tsl def test_mixed_elastic(fake_mixed_elastic, run_in_tmpdir): # Write data to HDF5 and then read back original = fake_mixed_elastic original.export_to_hdf5('c_D_in_7LiD.h5') copy = openmc.data.ThermalScattering.from_hdf5('c_D_in_7LiD.h5') # Make sure data did not change as a result of HDF5 writing/reading assert original == copy # Create modified cross_sections.xml file that includes the above data xs = openmc.data.DataLibrary.from_xml() xs.register_file('c_D_in_7LiD.h5') xs.export_to_xml('cross_sections_mixed.xml') # Create a minimal model that includes the new data and run it mat = openmc.Material() mat.add_nuclide('H2', 1.0) mat.add_nuclide('Li7', 1.0) mat.set_density('g/cm3', 1.0) mat.add_s_alpha_beta('c_D_in_7LiD') sph = openmc.Sphere(r=10.0, boundary_type="vacuum") cell = openmc.Cell(fill=mat, region=-sph) model = openmc.Model() model.geometry = openmc.Geometry([cell]) model.materials = openmc.Materials([mat]) model.materials.cross_sections = "cross_sections_mixed.xml" model.settings.particles = 1000 model.settings.batches = 10 model.settings.run_mode = 'fixed source' model.settings.source = openmc.IndependentSource( energy=openmc.stats.Discrete([3.0], [1.0]) # 3 eV source ) model.run()