From 9f7e5e85e777f942a48645403c94067d4a2eb6ea Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Tue, 19 Dec 2017 14:08:26 +0700
Subject: [PATCH] Improve guessing in openmc.data.get_thermal_name

---
 openmc/data/thermal.py                | 94 +++++++++++++++------------
 tests/unit_tests/test_data_neutron.py |  3 +-
 tests/unit_tests/test_data_thermal.py |  1 +
 3 files changed, 55 insertions(+), 43 deletions(-)

diff --git a/openmc/data/thermal.py b/openmc/data/thermal.py
index fefb71518b..cc549c80ea 100644
--- a/openmc/data/thermal.py
+++ b/openmc/data/thermal.py
@@ -23,40 +23,40 @@ from openmc.stats import Discrete, Tabular
 
 
 _THERMAL_NAMES = {
-    'c_Al27': ('al', 'al27'),
-    'c_Be': ('be', 'be-metal'),
-    'c_BeO': ('beo',),
-    'c_Be_in_BeO': ('bebeo', 'be-o', 'be/o'),
-    'c_C6H6': ('benz', 'c6h6'),
-    'c_C_in_SiC': ('csic',),
-    'c_Ca_in_CaH2': ('cah',),
-    'c_D_in_D2O': ('dd2o', 'hwtr', 'hw'),
-    'c_Fe56': ('fe', 'fe56'),
-    'c_Graphite': ('graph', 'grph', 'gr'),
-    'c_H_in_CaH2': ('hcah2',),
-    'c_H_in_CH2': ('hch2', 'poly', 'pol'),
-    'c_H_in_CH4_liquid': ('lch4', 'lmeth'),
-    'c_H_in_CH4_solid': ('sch4', 'smeth'),
-    'c_H_in_H2O': ('hh2o', 'lwtr', 'lw'),
-    'c_H_in_H2O_solid': ('hice',),
-    'c_H_in_C5O2H8': ('lucite', 'c5o2h8'),
-    'c_H_in_YH2': ('hyh2',),
-    'c_H_in_ZrH': ('hzrh', 'h-zr', 'h/zr', 'hzr'),
-    'c_Mg24': ('mg', 'mg24'),
-    'c_O_in_BeO': ('obeo', 'o-be', 'o/be'),
-    'c_O_in_D2O': ('od2o',),
-    'c_O_in_H2O_ice': ('oice',),
-    'c_O_in_UO2': ('ouo2', 'o2-u', 'o2/u'),
-    'c_ortho_D': ('orthod', 'dortho'),
-    'c_ortho_H': ('orthoh', 'hortho'),
-    'c_Si_in_SiC': ('sisic',),
-    'c_SiO2_alpha': ('sio2', 'sio2a'),
-    'c_SiO2_beta': ('sio2b'),
-    'c_para_D': ('parad', 'dpara'),
-    'c_para_H': ('parah', 'hpara'),
-    'c_U_in_UO2': ('uuo2', 'u-o2', 'u/o2'),
-    'c_Y_in_YH2': ('yyh2',),
-    'c_Zr_in_ZrH': ('zrzrh', 'zr-h', 'zr/h')
+    'c_Al27': ['al', 'al27'],
+    'c_Be': ['be', 'be-metal'],
+    'c_BeO': ['beo'],
+    'c_Be_in_BeO': ['bebeo', 'be-o', 'be/o'],
+    'c_C6H6': ['benz', 'c6h6'],
+    'c_C_in_SiC': ['csic',],
+    'c_Ca_in_CaH2': ['cah'],
+    'c_D_in_D2O': ['dd2o', 'hwtr', 'hw'],
+    'c_Fe56': ['fe', 'fe56'],
+    'c_Graphite': ['graph', 'grph', 'gr'],
+    'c_H_in_CaH2': ['hcah2'],
+    'c_H_in_CH2': ['hch2', 'poly', 'pol'],
+    'c_H_in_CH4_liquid': ['lch4', 'lmeth'],
+    'c_H_in_CH4_solid': ['sch4', 'smeth'],
+    'c_H_in_H2O': ['hh2o', 'lwtr', 'lw'],
+    'c_H_in_H2O_solid': ['hice',],
+    'c_H_in_C5O2H8': ['lucite', 'c5o2h8'],
+    'c_H_in_YH2': ['hyh2'],
+    'c_H_in_ZrH': ['hzrh', 'h-zr', 'h/zr', 'hzr'],
+    'c_Mg24': ['mg', 'mg24'],
+    'c_O_in_BeO': ['obeo', 'o-be', 'o/be'],
+    'c_O_in_D2O': ['od2o'],
+    'c_O_in_H2O_ice': ['oice'],
+    'c_O_in_UO2': ['ouo2', 'o2-u', 'o2/u'],
+    'c_ortho_D': ['orthod', 'dortho'],
+    'c_ortho_H': ['orthoh', 'hortho'],
+    'c_Si_in_SiC': ['sisic'],
+    'c_SiO2_alpha': ['sio2', 'sio2a'],
+    'c_SiO2_beta': ['sio2b'],
+    'c_para_D': ['parad', 'dpara'],
+    'c_para_H': ['parah', 'hpara'],
+    'c_U_in_UO2': ['uuo2', 'u-o2', 'u/o2'],
+    'c_Y_in_YH2': ['yyh2'],
+    'c_Zr_in_ZrH': ['zrzrh', 'zr-h', 'zr/h']
 }
 
 
@@ -84,13 +84,25 @@ def get_thermal_name(name):
             # Make an educated guess?? This actually works well for
             # JEFF-3.2 which stupidly uses names like lw00.32t,
             # lw01.32t, etc. for different temperatures
-            for proper_name, names in _THERMAL_NAMES.items():
-                matches = get_close_matches(
-                    name.lower(), names, cutoff=0.5)
-                if len(matches) > 0:
-                    warn('Thermal scattering material "{}" is not recognized. '
-                         'Assigning a name of {}.'.format(name, proper_name))
-                    return proper_name
+
+            # First, construct a list of all the values/keys in the names
+            # dictionary
+            all_names = sum(_THERMAL_NAMES.values(), [])
+            all_names += _THERMAL_NAMES.keys()
+
+            matches = get_close_matches(name, all_names, cutoff=0.5)
+            if len(matches) > 0:
+                # Figure out the key for the corresponding match
+                match = matches[0]
+                if match not in _THERMAL_NAMES:
+                    for key, value_list in _THERMAL_NAMES.items():
+                        if match in value_list:
+                            match = key
+                            break
+
+                warn('Thermal scattering material "{}" is not recognized. '
+                     'Assigning a name of {}.'.format(name, match))
+                return match
             else:
                 # OK, we give up. Just use the ACE name.
                 warn('Thermal scattering material "{0}" is not recognized. '
diff --git a/tests/unit_tests/test_data_neutron.py b/tests/unit_tests/test_data_neutron.py
index 502442f5b7..e314d32a42 100644
--- a/tests/unit_tests/test_data_neutron.py
+++ b/tests/unit_tests/test_data_neutron.py
@@ -348,8 +348,7 @@ def test_ace_convert(tmpdir):
     filename = os.path.join(_ENDF_DATA, 'neutrons', 'n-001_H_001.endf')
     ace_ascii = str(tmpdir.join('ace_ascii'))
     ace_binary = str(tmpdir.join('ace_binary'))
-    retcode = openmc.data.njoy.make_ace(filename, ace=ace_ascii)
-    assert retcode == 0
+    openmc.data.njoy.make_ace(filename, ace=ace_ascii)
 
     # Convert to binary
     openmc.data.ace.ascii_to_binary(ace_ascii, ace_binary)
diff --git a/tests/unit_tests/test_data_thermal.py b/tests/unit_tests/test_data_thermal.py
index 4af815c884..9def78b38d 100644
--- a/tests/unit_tests/test_data_thermal.py
+++ b/tests/unit_tests/test_data_thermal.py
@@ -95,6 +95,7 @@ def test_get_thermal_name():
         # Names which can be guessed
         assert f('lw00') == 'c_H_in_H2O'
         assert f('graphite') == 'c_Graphite'
+        assert f('D_in_D2O') == 'c_D_in_D2O'
 
         # Names that don't remotely match anything
         assert f('boogie_monster') == 'c_boogie_monster'