#!/usr/bin/env python from collections import Mapping, Callable import os import numpy as np import pandas as pd import pytest import openmc.data _ENDF_DATA = os.environ['OPENMC_ENDF_DATA'] @pytest.fixture(scope='module') def elements_endf(): """Dictionary of element ENDF data indexed by atomic symbol.""" elements = {'H': 1, 'O': 8, 'Al': 13, 'Cu': 29, 'Ag': 47, 'U': 92, 'Pu': 94} data = {} for symbol, Z in elements.items(): p_file = 'photoat-{:03}_{}_000.endf'.format(Z, symbol) p_path = os.path.join(_ENDF_DATA, 'photoat', p_file) a_file = 'atom-{:03}_{}_000.endf'.format(Z, symbol) a_path = os.path.join(_ENDF_DATA, 'atomic_relax', a_file) data[symbol] = openmc.data.IncidentPhoton.from_endf(p_path, a_path) return data @pytest.fixture() def element(request, elements_endf): """Element ENDF data""" return elements_endf[request.param] @pytest.mark.parametrize( 'element, atomic_number', [ ('Al', 13), ('Cu', 29), ('Pu', 94) ], indirect=['element'] ) def test_attributes(element, atomic_number): assert element.atomic_number == atomic_number @pytest.mark.parametrize( 'element, subshell, binding_energy, num_electrons', [ ('H', 'K', 13.61, 1.0), ('O', 'L3', 14.15, 2.67), ('U', 'P2', 34.09, 2.0) ], indirect=['element'] ) def test_atomic_relaxation(element, subshell, binding_energy, num_electrons): atom_relax = element.atomic_relaxation assert isinstance(atom_relax, openmc.data.photon.AtomicRelaxation) assert subshell in atom_relax.subshells assert atom_relax.binding_energy[subshell] == binding_energy assert atom_relax.num_electrons[subshell] == num_electrons @pytest.mark.parametrize('element', ['Al', 'Cu', 'Pu'], indirect=True) def test_transitions(element): transitions = element.atomic_relaxation.transitions assert transitions assert isinstance(transitions, Mapping) for matrix in transitions.values(): assert isinstance(matrix, pd.core.frame.DataFrame) assert len(matrix.columns) == 4 assert sum(matrix['probability']) == pytest.approx(1.0) @pytest.mark.parametrize('element', ['H', 'Al', 'Ag'], indirect=True) def test_bremsstrahlung(element): brems = element.bremsstrahlung assert isinstance(brems, Mapping) assert np.all(np.diff(brems['electron_energy']) > 0.0) assert np.all(np.diff(brems['photon_energy']) > 0.0) assert brems['photon_energy'][0] == 0.0 assert brems['photon_energy'][-1] == 1.0 assert brems['dcs'].shape == (200, 30) @pytest.mark.parametrize( 'element, n_shell', [ ('H', 1), ('O', 3), ('Al', 5) ], indirect=['element'] ) def test_compton_profiles(element, n_shell): profile = element.compton_profiles assert profile assert isinstance(profile, Mapping) assert all(isinstance(x, Callable) for x in profile['J']) assert all(len(x) == n_shell for x in profile.values()) @pytest.mark.parametrize( 'element, reaction', [ ('Cu', 541), ('Ag', 502), ('Pu', 504) ], indirect=['element'] ) def test_reactions(element, reaction): reactions = element.reactions assert all(isinstance(x, openmc.data.PhotonReaction) for x in reactions.values()) assert reaction in reactions with pytest.raises(KeyError): reactions[18] @pytest.mark.parametrize( 'element, I', [ ('H', 19.2), ('O', 95.0), ('U', 890.0) ], indirect=['element'] ) def test_stopping_powers(element, I): stopping_powers = element.stopping_powers assert isinstance(stopping_powers, Mapping) assert stopping_powers['I'] == I assert np.all(np.diff(stopping_powers['energy']) > 0.0) assert len(stopping_powers['s_collision']) == 200 assert len(stopping_powers['s_radiative']) == 200 @pytest.mark.parametrize('element', ['Pu'], indirect=True) def test_export_to_hdf5(tmpdir, element): filename = str(tmpdir.join('tmp.h5')) element.export_to_hdf5(filename) assert os.path.exists(filename)