Improvements in scripts, remove append argument of DataLibrary.export_to_xml

openmc/data/library.py

@@ -63,7 +63,7 @@ class DataLibrary(EqualityMixin):
         library = {'path': filename, 'type': filetype, 'materials': materials}
         self.libraries.append(library)
 
-    def export_to_xml(self, path='cross_sections.xml', append=False):
+    def export_to_xml(self, path='cross_sections.xml'):
         """Export cross section data library to an XML file.
 
         Parameters
@@ -75,17 +75,23 @@ class DataLibrary(EqualityMixin):
             Defaults to False.
 
         """
+        root = ET.Element('cross_sections')
 
-        if append:
-            root = ET.parse(path).getroot()
-        else:
-            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
 
         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'],
-                                                    os.path.dirname(path)))
+            lib_element.set('path', os.path.relpath(library['path'], common_dir))
             lib_element.set('type', library['type'])
 
         # Clean the indentation to be user-readable

scripts/openmc-get-nndc-data

@@ -32,11 +32,10 @@ parser = argparse.ArgumentParser(
 )
 parser.add_argument('-b', '--batch', action='store_true',
                     help='supresses standard in')
-parser.add_argument('-n', '--neutron-only', action='store_false',
+parser.add_argument('-n', '--neutron-only', action='store_true',
                     help='Whether to exclude photon interaction/atomic data')
 args = parser.parse_args()
 
-
 base_url = 'http://www.nndc.bnl.gov/endf/b7.1/aceFiles/'
 files = ['ENDF-B-VII.1-neutron-293.6K.tar.gz',
          'ENDF-B-VII.1-tsl.tar.gz']
@@ -163,5 +162,6 @@ subprocess.call([ace2hdf5, '-d', 'nndc_hdf5', '--fission_energy_release',
 # Generate photo interaction library files
 if not args.neutron_only:
     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'])
+    photo_endf = os.path.join(pwd, 'openmc-get-photon-data')
+    subprocess.call([photo_endf, '-c', 'cross_sections.xml'],
+                    cwd='nndc_hdf5')

scripts/openmc-get-photon-data

@@ -40,7 +40,6 @@ files = ['ENDF-B-VII.1-photoat.zip', 'ENDF-B-VII.1-atomic_relax.zip']
 if not os.path.exists('photon_hdf5'):
     os.mkdir('photon_hdf5')
 
-library = openmc.data.DataLibrary()
 
 for f in files:
     # Establish connection to URL
@@ -50,7 +49,15 @@ for f in files:
     zipfile.ZipFile(BytesIO(r.content)).extractall()
 
 # ==============================================================================
-# GENERATE HDF5 LIBRARY
+# GENERATE HDF5 DATA LIBRARY
+
+# If previous cross_sections.xml was specified, load it in
+if args.cross_sections is not None:
+    lib_path = args.cross_sections
+    library = openmc.data.DataLibrary.from_xml(lib_path)
+else:
+    lib_path = os.path.join('photon_hdf5', 'cross_sections.xml')
+    library = openmc.data.DataLibrary()
 
 for z in range(1, 101):
     element = openmc.data.ATOMIC_SYMBOL[z]
@@ -66,9 +73,4 @@ for z in range(1, 101):
     f.export_to_hdf5(hdf5_file, 'w')
     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 = os.path.join('photon_hdf5', 'cross_sections.xml')
-    library.export_to_xml(path)
+library.export_to_xml(lib_path)

src/constants.F90

@@ -341,8 +341,8 @@ module constants
        SCORE_DELAYED_NU_FISSION = -19, & ! delayed neutron production rate
        SCORE_PROMPT_NU_FISSION  = -20, & ! prompt neutron production rate
        SCORE_INVERSE_VELOCITY   = -21, & ! flux-weighted inverse velocity
-       SCORE_FISS_Q_RECOV       = -22, & ! recoverable fission Q-value
-       SCORE_FISS_Q_PROMPT      = -23, & ! prompt fission Q-value
+       SCORE_FISS_Q_PROMPT      = -22, & ! prompt fission Q-value
+       SCORE_FISS_Q_RECOV       = -23, & ! recoverable fission Q-value
        SCORE_DECAY_RATE         = -24    ! delayed neutron precursor decay rate
 
   ! Maximum scattering order supported

src/tally_filter.F90

@@ -63,7 +63,6 @@ module tally_filter
 !===============================================================================
   type, extends(TallyFilter) :: ParticleFilter
     integer, allocatable :: particles(:)
-    type(DictIntInt)     :: map
   contains
     procedure :: get_next_bin => get_next_bin_particle
     procedure :: to_statepoint => to_statepoint_particle