created script for adding photo data to cross_sections.xml and turned on photon transport

openmc/data/library.py

@@ -63,32 +63,29 @@ class DataLibrary(EqualityMixin):
         library = {'path': filename, 'type': filetype, 'materials': materials}
         self.libraries.append(library)
 
-    def export_to_xml(self, path='cross_sections.xml'):
+    def export_to_xml(self, path='cross_sections.xml', append=False):
         """Export cross section data library to an XML file.
 
         Parameters
         ----------
         path : str
             Path to file to write. Defaults to 'cross_sections.xml'.
+        append : bool
+            Whether to append to an existing file, it if exists.
+            Defaults to False.
 
         """
-        root = ET.Element('cross_sections')
 
-        # Determine common directory for library paths
-        common_dir = os.path.dirname(os.path.commonprefix(
-            [lib['path'] for lib in self.libraries]))
-        if common_dir == '':
-            common_dir = '.'
-
-        directory = os.path.relpath(common_dir, os.path.dirname(path))
-        if directory != '.':
-            dir_element = ET.SubElement(root, "directory")
-            dir_element.text = directory
+        if append:
+            root = ET.parse(path).getroot()
+        else:
+            root = ET.Element('cross_sections')
 
         for library in self.libraries:
             lib_element = ET.SubElement(root, "library")
             lib_element.set('materials', ' '.join(library['materials']))
-            lib_element.set('path', os.path.relpath(library['path'], common_dir))
+            lib_element.set('path', os.path.relpath(library['path'],
+                                                    os.path.dirname(path)))
             lib_element.set('type', library['type'])
 
         # Clean the indentation to be user-readable

scripts/openmc-get-nndc-data

@@ -33,6 +33,8 @@ parser = argparse.ArgumentParser(
 )
 parser.add_argument('-b', '--batch', action='store_true',
                     help='supresses standard in')
+parser.add_argument('-p', '--photo', default='generate_true',
+                    help='Whether to include photo-atomic interaction data')
 args = parser.parse_args()
 
 
@@ -158,3 +160,10 @@ pwd = os.path.dirname(os.path.realpath(__file__))
 ace2hdf5 = os.path.join(pwd, 'openmc-ace-to-hdf5')
 subprocess.call([ace2hdf5, '-d', 'nndc_hdf5', '--fission_energy_release',
                  fer_file] + ace_files)
+
+# Generate photo interaction library files
+if args.photo == 'generate_true':
+    pwd = os.path.dirname(os.path.realpath(__file__))
+    photo_endf = os.path.join(pwd, 'openmc-get-photo-endf71')
+    subprocess.call([photo_endf, '-c', 'nndc_hdf5/cross_sections.xml'])
+

scripts/openmc-get-photo-endf71

@@ -0,0 +1,93 @@
+#!/usr/bin/env python
+
+from __future__ import print_function
+import os
+import shutil
+import zipfile
+import requests
+import argparse
+
+from io import BytesIO
+
+import openmc.data
+from openmc.data import ATOMIC_SYMBOL
+
+description = """
+Download ENDF/B-VII.1 ENDF data from IAEA for photo-atomic and atomic
+relaxation data and convert it to an HDF5 library for use with OpenMC.
+This data is used for photon transport in OpenMC.
+
+"""
+
+class CustomFormatter(argparse.ArgumentDefaultsHelpFormatter,
+                      argparse.RawDescriptionHelpFormatter):
+    pass
+
+parser = argparse.ArgumentParser(
+    description=description,
+    formatter_class=CustomFormatter
+)
+parser.add_argument('-c', '--cross-sections-file',
+                    help='cross_sections.xml file to append libraries to')
+args = parser.parse_args()
+
+base_url = 'http://www-nds.iaea.org/public/download-endf/ENDF-B-VII.1/'
+
+# ==============================================================================
+# DOWNLOAD FILES FROM IAEA SITE AND GENERATE HDF5 LIBRARY
+
+# Make photo and ard directories
+if not os.path.exists('photo'):
+    os.mkdir('photo')
+
+if not os.path.exists('photo_hdf5'):
+    os.mkdir('photo_hdf5')
+
+if not os.path.exists('ard'):
+    os.mkdir('ard')
+
+library = openmc.data.DataLibrary()
+
+for z in range(1,101):
+
+    element = ATOMIC_SYMBOL[z]
+    print('Extracting {} interaction data...'.format(element))
+
+    # Download photo files
+    if z < 100:
+        filename = 'photo/photo_{:02}00_{}-{}-0'.format(z, z, element)
+    else:
+        filename = 'photo/photo_{}20_{}-{}-0'.format(z-1, z, element)
+
+    url = base_url + filename + '.zip'
+    r = requests.get(url, stream=True)
+    zipfile.ZipFile(BytesIO(r.content)).extractall(path='photo')
+    photo_file = 'photo/' + element + '.dat'
+    shutil.move(filename + '.dat', photo_file)
+
+    # Download ard files
+    if z < 100:
+        filename = 'ard/ard_{:02}00_{}-{}-0'.format(z, z, element)
+    else:
+        filename = 'ard/ard_{}20_{}-{}-0'.format(z-1, z, element)
+
+    url = base_url + filename + '.zip'
+    r = requests.get(url, stream=True)
+    zipfile.ZipFile(BytesIO(r.content)).extractall(path='ard')
+    ard_file = 'ard/' + element + '.dat'
+    shutil.move(filename + '.dat', ard_file)
+
+    hdf5_file = 'photo_hdf5/' + element + '.h5'
+    if os.path.isfile(hdf5_file):
+        os.remove(hdf5_file)
+
+    f = openmc.data.IncidentPhoton.from_endf(photo_file, ard_file)
+    f.export_to_hdf5(hdf5_file)
+    library.register_file(hdf5_file)
+
+if args.cross_sections_file is not None:
+    path = args.cross_sections_file
+    library.export_to_xml(path, True)
+else:
+    path = 'photo_hdf5/cross_sections.xml'
+    library.export_to_xml(path)

src/global.F90

@@ -120,7 +120,7 @@ module global
   integer :: n_log_bins  ! number of bins for logarithmic grid
   real(8) :: log_spacing ! spacing on logarithmic grid
 
-  logical :: photon_transport = .false.
+  logical :: photon_transport = .true.
 
   ! ============================================================================
   ! MULTI-GROUP CROSS SECTION RELATED VARIABLES

src/photon_physics.F90

@@ -327,7 +327,7 @@ contains
     secondary = elm % shells(i_shell) % transition_subshells(2, i_transition)
 
     if (secondary == 0) then
-      ! Non-radiative trnasition -- Auger/Coster-Kronig effect
+      ! Non-radiative transition -- Auger/Coster-Kronig effect
 
       ! TODO: Create electron
       ! E_electron = transition_energy(i_transition)

src/physics.F90

@@ -1595,7 +1595,7 @@ contains
       uvw = rotate_angle(p % coord(1) % uvw, mu)
 
       ! Create the secondary photon
-      !call p % create_secondary(uvw, E, PHOTON, run_CE=.true.)
+      call p % create_secondary(uvw, E, PHOTON, run_CE=.true.)
     end do
 
   end subroutine sample_secondary_photons

src/tracking.F90

@@ -135,7 +135,7 @@ contains
 
 
       ! Score track-length estimate of k-eff
-      if (run_mode == MODE_EIGENVALUE) then
+      if (run_mode == MODE_EIGENVALUE .and. p % type == NEUTRON) then
         global_tally_tracklength = global_tally_tracklength + p % wgt * &
              distance * material_xs % nu_fission
       end if
@@ -166,7 +166,7 @@ contains
         ! PARTICLE HAS COLLISION
 
         ! Score collision estimate of keff
-        if (run_mode == MODE_EIGENVALUE) then
+        if (run_mode == MODE_EIGENVALUE .and. p % type == NEUTRON) then
           global_tally_collision = global_tally_collision + p % wgt * &
                material_xs % nu_fission / material_xs % total
         end if