Add photon tests

openmc/data/photon.py

@@ -159,7 +159,6 @@ class AtomicRelaxation(EqualityMixin):
         self.binding_energy = binding_energy
         self.num_electrons = num_electrons
         self.transitions = transitions
-        self.compton_profile = OrderedDict()
 
     @property
     def binding_energy(self):

src/output.F90

@@ -547,7 +547,7 @@ contains
 
     ! format for write statements
 100 format (1X,A,T36,"= ",ES11.4," seconds")
-101 format (1X,A,T36,"=  ",A," neutrons/second")
+101 format (1X,A,T36,"=  ",A," particles/second")
 
   end subroutine print_runtime
 

src/settings.F90

@@ -27,7 +27,7 @@ module settings
   integer :: n_log_bins  ! number of bins for logarithmic grid
 
   logical :: photon_transport = .false.
-  integer :: electron_treatment = ELECTRON_LED
+  integer :: electron_treatment = ELECTRON_TTB
 
   ! ============================================================================
   ! MULTI-GROUP CROSS SECTION RELATED VARIABLES

tests/regression_tests/photon_source/inputs_true.dat

@@ -0,0 +1,41 @@
+<?xml version='1.0' encoding='utf-8'?>
+<geometry>
+  <cell id="13" material="13" region="-9" universe="9" />
+  <surface boundary="reflective" coeffs="0.0 0.0 0.0 1000000000.0" id="9" type="sphere" />
+</geometry>
+<?xml version='1.0' encoding='utf-8'?>
+<materials>
+  <material id="13">
+    <density units="g/cm3" value="0.998207" />
+    <nuclide ao="0.11187657362844" name="H1" />
+    <nuclide ao="1.7426371559999997e-05" name="H2" />
+    <nuclide ao="0.8877694078259999" name="O16" />
+    <nuclide ao="0.000336592174" name="O17" />
+  </material>
+</materials>
+<?xml version='1.0' encoding='utf-8'?>
+<settings>
+  <run_mode>fixed source</run_mode>
+  <particles>10000</particles>
+  <batches>1</batches>
+  <source particle="photon" strength="1.0">
+    <space type="point">
+      <parameters>0 0 0</parameters>
+    </space>
+    <angle type="isotropic" />
+    <energy type="discrete">
+      <parameters>10000000.0 1.0</parameters>
+    </energy>
+  </source>
+  <electron_treatment>ttb</electron_treatment>
+  <photon_transport>true</photon_transport>
+  <cutoff>
+    <energy_photon>1000.0</energy_photon>
+  </cutoff>
+</settings>
+<?xml version='1.0' encoding='utf-8'?>
+<tallies>
+  <tally id="1">
+    <scores>flux</scores>
+  </tally>
+</tallies>

tests/regression_tests/photon_source/results_true.dat

@@ -0,0 +1,3 @@
+tally 1:
+sum = 2.254985E+02
+sum_sq = 5.084955E+04

tests/regression_tests/photon_source/test.py

@@ -0,0 +1,61 @@
+from math import pi
+
+import numpy as np
+import openmc
+
+from tests.testing_harness import PyAPITestHarness
+
+
+class SourceTestHarness(PyAPITestHarness):
+    def _build_inputs(self):
+        mat = openmc.Material()
+        mat.set_density('g/cm3', 0.998207)
+        mat.add_element('H', 0.111894)
+        mat.add_element('O', 0.888106)
+        materials = openmc.Materials([mat])
+        materials.export_to_xml()
+
+        sphere = openmc.Sphere(R=1.0e9, boundary_type='reflective')
+        inside_sphere = openmc.Cell()
+        inside_sphere.region = -sphere
+        inside_sphere.fill = mat
+        root = openmc.Universe()
+        root.add_cell(inside_sphere)
+        geometry = openmc.Geometry(root)
+        geometry.export_to_xml()
+ 
+        source = openmc.Source()
+        source.space = openmc.stats.Point((0, 0, 0))
+        source.angle = openmc.stats.Isotropic()
+        source.energy = openmc.stats.Discrete([10.0e6], [1.0])
+        source.particle = 'photon'
+ 
+        settings = openmc.Settings()
+        settings.particles = 10000
+        settings.batches = 1
+        settings.photon_transport = True
+        settings.electron_treatment = 'ttb'
+        settings.cutoff = {'energy_photon' : 1000.0}
+        settings.run_mode = 'fixed source'
+        settings.source = source
+        settings.export_to_xml()
+ 
+        tally = openmc.Tally()
+        tally.scores = ['flux']
+        tallies = openmc.Tallies([tally])
+        tallies.export_to_xml()
+
+    def _get_results(self):
+        sp = openmc.StatePoint(self._sp_name)
+        outstr = ''
+        t = sp.get_tally()
+        outstr += 'tally {}:\n'.format(t.id)
+        outstr += 'sum = {:12.6E}\n'.format(t.sum[0, 0, 0])
+        outstr += 'sum_sq = {:12.6E}\n'.format(t.sum_sq[0, 0, 0])
+
+        return outstr
+
+
+def test_source():
+    harness = SourceTestHarness('statepoint.1.h5')
+    harness.main()

tests/unit_tests/test_data_photon.py

@@ -0,0 +1,138 @@
+#!/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)

tools/ci/travis-before-script.sh

@@ -7,11 +7,12 @@ sh -e /etc/init.d/xvfb start
 
 # Download NNDC HDF5 data
 if [[ ! -e $HOME/nndc_hdf5/cross_sections.xml ]]; then
-    wget https://anl.box.com/shared/static/a6sw2cep34wlz6b9i9jwiotaqoayxcxt.xz -O - | tar -C $HOME -xvJ
+    wget https://anl.box.com/shared/static/na85do11dfh0lb9utye2il5o6yaxx8hi.xz -O - | tar -C $HOME -xvJ
 fi
 
 # Download ENDF/B-VII.1 distribution
-if [[ ! -d $HOME/endf-b-vii.1/neutrons ]]; then
+ENDF=$HOME/endf-b-vii.1/
+if [[ ! -d $ENDF/neutrons || ! -d $ENDF/photoat || ! -d $ENDF/atomic_relax ]]; then
     wget https://anl.box.com/shared/static/4kd2gxnf4gtk4w1c8eua5fsua22kvgjb.xz -O - | tar -C $HOME -xvJ
 fi