Merge pull request #1369 from paulromano/data-fixes

Two data-related fixes

openmc/data/neutron.py

@@ -874,7 +874,7 @@ class IncidentNeutron(EqualityMixin):
                     fission = data.reactions[18].xs[temp]
                     kerma_fission = get_file3_xs(ev, 318, E)
                     kerma.y = kerma.y - kerma_fission + (
-                        f.fragments(E) + f.betas(E)) * fission.y
+                        f.fragments(E) + f.betas(E)) * fission(E)
 
                 # For local KERMA, we first need to get the values from the
                 # HEATR run with photon energy deposited locally and put
@@ -887,7 +887,7 @@ class IncidentNeutron(EqualityMixin):
                     kerma_fission_local = get_file3_xs(ev_local, 318, E)
                     kerma_local = kerma_local - kerma_fission_local + (
                         f.fragments(E) + f.prompt_photons(E)
-                        + f.delayed_photons(E) + f.betas(E))*fission.y
+                        + f.delayed_photons(E) + f.betas(E))*fission(E)
 
                 heating_local.xs[temp] = Tabulated1D(E, kerma_local)
 

openmc/data/njoy.py

@@ -10,7 +10,7 @@ from . import endf
 
 
 # For a given MAT number, give a name for the ACE table and a list of ZAID
-# identifiers
+# identifiers. This is based on Appendix C in the ENDF manual.
 ThermalTuple = namedtuple('ThermalTuple', ['name', 'zaids', 'nmix'])
 _THERMAL_DATA = {
     1: ThermalTuple('hh2o', [1001], 1),
@@ -23,31 +23,77 @@ _THERMAL_DATA = {
     11: ThermalTuple('dd2o', [1002], 1),
     12: ThermalTuple('parad', [1002], 1),
     13: ThermalTuple('orthod', [1002], 1),
+    14: ThermalTuple('dice', [1002], 1),
     26: ThermalTuple('be', [4009], 1),
     27: ThermalTuple('bebeo', [4009], 1),
-    31: ThermalTuple('graph', [6000, 6012, 6013], 1),
+    28: ThermalTuple('bebe2c', [4009], 1),
+    30: ThermalTuple('graph', [6000, 6012, 6013], 1),
+    31: ThermalTuple('grph10', [6000, 6012, 6013], 1),
+    32: ThermalTuple('grph30', [6000, 6012, 6013], 1),
     33: ThermalTuple('lch4', [1001], 1),
     34: ThermalTuple('sch4', [1001], 1),
+    35: ThermalTuple('sch4p2', [1001], 1),
     37: ThermalTuple('hch2', [1001], 1),
+    38: ThermalTuple('mesi00', [1001], 1),
     39: ThermalTuple('lucite', [1001], 1),
     40: ThermalTuple('benz', [1001, 6000, 6012], 2),
-    41: ThermalTuple('od2o', [8016, 8017, 8018], 1),
+    42: ThermalTuple('tol00', [1001], 1),
     43: ThermalTuple('sisic', [14028, 14029, 14030], 1),
     44: ThermalTuple('csic', [6000, 6012, 6013], 1),
+    45: ThermalTuple('ouo2', [8016, 8017, 8018], 1),
     46: ThermalTuple('obeo', [8016, 8017, 8018], 1),
     47: ThermalTuple('sio2-a', [8016, 8017, 8018, 14028, 14029, 14030], 3),
-    48: ThermalTuple('uuo2', [92238], 1),
+    48: ThermalTuple('osap00', [92238], 1),
     49: ThermalTuple('sio2-b', [8016, 8017, 8018, 14028, 14029, 14030], 3),
     50: ThermalTuple('oice', [8016, 8017, 8018], 1),
+    51: ThermalTuple('od2o', [8016, 8017, 8018], 1),
     52: ThermalTuple('mg24', [12024], 1),
     53: ThermalTuple('al27', [13027], 1),
     55: ThermalTuple('yyh2', [39089], 1),
     56: ThermalTuple('fe56', [26056], 1),
     58: ThermalTuple('zrzrh', [40000, 40090, 40091, 40092, 40094, 40096], 1),
-    59: ThermalTuple('cacah2', [20040, 20042, 20043, 20044, 20046, 20048], 1),
-    75: ThermalTuple('ouo2', [8016, 8017, 8018], 1),
+    59: ThermalTuple('si00', [14028], 1),
+    60: ThermalTuple('asap00', [13027], 1),
+    71: ThermalTuple('n-un', [7014, 7015], 1),
+    72: ThermalTuple('u-un', [92238], 1),
+    75: ThermalTuple('uuo2', [8016, 8017, 8018], 1),
 }
 
+
+def _get_thermal_data(ev, mat):
+    """Return appropriate ThermalTuple, accounting for bugs."""
+
+    # JEFF assigns MAT=59 to Ca in CaH2 (which is supposed to be silicon).
+    if ev.info['library'][0] == 'JEFF':
+        if ev.material == 59:
+            if 'CaH2' in ''.join(ev.info['description']):
+                zaids = [20040, 20042, 20043, 20044, 20046, 20048]
+                return ThermalTuple('cacah2', zaids, 1)
+
+    # Before ENDF/B-VIII.0, crystalline graphite was MAT=31
+    if ev.info['library'] != ('ENDF/B', 8, 0):
+        if ev.material == 31:
+            return _THERMAL_DATA[30]
+
+    # ENDF/B incorrectly assigns MAT numbers for UO2
+    #
+    # Material | ENDF Manual | VII.0 | VII.1 | VIII.0
+    # ---------|-------------|-------|-------|-------
+    # O in UO2 |     45      |  75   |  75   |   75
+    # U in UO2 |     75      |  76   |  48   |   48
+    if ev.info['library'][0] == 'ENDF/B':
+        if ev.material == 75:
+            return _THERMAL_DATA[45]
+        version = ev.info['library'][1:]
+        if version in ((7, 1), (8, 0)) and ev.material == 48:
+            return _THERMAL_DATA[75]
+        if version == (7, 0) and ev.material == 76:
+            return _THERMAL_DATA[75]
+
+    # If not a problematic material, use the dictionary as is
+    return _THERMAL_DATA[mat]
+
+
 _TEMPLATE_RECONR = """
 reconr / %%%%%%%%%%%%%%%%%%% Reconstruct XS for neutrons %%%%%%%%%%%%%%%%%%%%%%%
 {nendf} {npendf}
@@ -444,7 +490,8 @@ def make_ace_thermal(filename, filename_thermal, temperatures=None,
     mat_thermal = ev_thermal.material
     zsymam_thermal = ev_thermal.target['zsymam']
 
-    data = _THERMAL_DATA[mat_thermal]
+    # Determine name, isotopes based on MAT number
+    data = _get_thermal_data(ev_thermal, mat_thermal)
     zaids = ' '.join(str(zaid) for zaid in data.zaids[:3])
 
     # Determine name of library

openmc/data/thermal.py

@@ -33,10 +33,12 @@ _THERMAL_NAMES = {
     'c_Be': ('be', 'be-metal', 'be-met', 'be00'),
     'c_BeO': ('beo',),
     'c_Be_in_BeO': ('bebeo', 'be-beo', 'be-o', 'be/o', 'bbeo00'),
+    'c_Be_in_Be2C': ('bebe2c',),
     'c_C6H6': ('benz', 'c6h6'),
     'c_C_in_SiC': ('csic', 'c-sic'),
     'c_Ca_in_CaH2': ('cah', 'cah00'),
     'c_D_in_D2O': ('dd2o', 'd-d2o', 'hwtr', 'hw', 'dhw00'),
+    'c_D_in_D2O_ice': ('dice',),
     'c_Fe56': ('fe', 'fe56', 'fe-56'),
     'c_Graphite': ('graph', 'grph', 'gr', 'gr00'),
     'c_Graphite_10p': ('grph10',),
@@ -45,6 +47,7 @@ _THERMAL_NAMES = {
     'c_H_in_CH2': ('hch2', 'poly', 'pol', 'h-poly', 'pol00'),
     'c_H_in_CH4_liquid': ('lch4', 'lmeth'),
     'c_H_in_CH4_solid': ('sch4', 'smeth'),
+    'c_H_in_CH4_solid_phase_II': ('sch4p2',),
     'c_H_in_H2O': ('hh2o', 'h-h2o', 'lwtr', 'lw', 'lw00'),
     'c_H_in_H2O_solid': ('hice', 'h-ice', 'ice00'),
     'c_H_in_C5O2H8': ('lucite', 'c5o2h8', 'h-luci'),