Support keywords on material cards (#61)

Author: paulromano

src/openmc_mcnp_adapter/parse.py

@@ -241,13 +241,28 @@ def parse_data(section):
     for line in lines:
         if _MATERIAL_RE.match(line):
             g = _MATERIAL_RE.match(line).groups()
-            spec = g[1].split()
+            spec_text = g[1]
+
+            # Extract keywords (key=value) and remove them from spec
+            keyword_pattern = re.compile(r'(\S+)\s*=\s*(\S+)')
+            keywords = {}
+            def extract_keyword(match):
+                keywords[match.group(1).lower()] = match.group(2)
+                return ''
+            spec_text = keyword_pattern.sub(extract_keyword, spec_text)
+
+            # Parse remaining nuclide-density pairs
+            spec = spec_text.split()
             try:
                 nuclides = list(zip(spec[::2], map(float_, spec[1::2])))
             except Exception:
                 raise ValueError('Invalid material specification?')
+
             uid = int(g[0])
-            data['materials'][uid].update({'id': uid, 'nuclides': nuclides})
+            material_data = {'id': uid, 'nuclides': nuclides}
+            if keywords:
+                material_data['keywords'] = keywords
+            data['materials'][uid].update(material_data)
         elif _SAB_RE.match(line):
             g = _SAB_RE.match(line).groups()
             uid = int(g[0])

tests/test_geometry.py

@@ -106,12 +106,19 @@ def test_likenbut():
                 (1.0, 0.0, 0.2),
             ],
         ),
-        param(
+        (
             "1 0 -1 TRCL=(0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 -1)",
             ("1 rpp -0.5 0.5 -0.25 0.25 -0.1 0.1",),
-            [],
-            [],
-            marks=mark.xfail(reason="13-parameter TRCL not yet supported"),
+            [
+                (-0.4, 0.1, 0.0),
+                (0.0, 0.0, 0.0),
+                (0.49, -0.24, -0.05),
+            ],
+            [
+                (-0.6, 0.0, 0.0),
+                (0.0, 0.5, 0.0),
+                (0.0, 0.0, 0.2),
+            ],
         ),
     ],
 )

tests/test_material.py

@@ -109,3 +109,50 @@ def test_density_no_whitespace():
     model = mcnp_str_to_model(mcnp_model)
     m = model.materials[0]
     assert m.get_mass_density() == approx(4.5)
+
+
+def test_material_keywords_at_beginning():
+    """Test material card with keywords at the beginning"""
+    mat_card = "m1   NLIB=70c PLIB=04p 92235.70c 1.0 92238.70c 0.5"
+    m = convert_material(mat_card, -1.0)
+    nd = m.get_nuclide_densities()
+    assert 'U235' in nd and nd['U235'].percent == approx(1.0)
+    assert 'U238' in nd and nd['U238'].percent == approx(0.5)
+
+
+def test_material_keywords_in_middle():
+    """Test material card with keywords interspersed with nuclide pairs"""
+    mat_card = "m1   92235.70c 1.0 NLIB=70c 92238.70c 0.5 PLIB=04p 92234.70c 0.3"
+    m = convert_material(mat_card, -1.0)
+    nd = m.get_nuclide_densities()
+    assert 'U235' in nd and nd['U235'].percent == approx(1.0)
+    assert 'U238' in nd and nd['U238'].percent == approx(0.5)
+    assert 'U234' in nd and nd['U234'].percent == approx(0.3)
+
+
+def test_material_keywords_with_spaces():
+    """Test material card with keywords that have spaces around equals sign"""
+    mat_card = "m1   92235.70c 1.5 NLIB = 80c 92238.70c 0.5 GAS = 0"
+    m = convert_material(mat_card, -2.0)
+    nd = m.get_nuclide_densities()
+    assert 'U235' in nd and nd['U235'].percent == approx(1.5)
+    assert 'U238' in nd and nd['U238'].percent == approx(0.5)
+    assert m.get_mass_density() == approx(2.0)
+
+
+def test_material_keywords_at_end():
+    """Test material card with keywords at the end"""
+    mat_card = "m1   92235.70c 2.0 92238.70c 1.0 NLIB=70c PLIB=04p"
+    m = convert_material(mat_card, -1.0)
+    nd = m.get_nuclide_densities()
+    assert 'U235' in nd and nd['U235'].percent == approx(2.0)
+    assert 'U238' in nd and nd['U238'].percent == approx(1.0)
+
+
+def test_material_without_keywords():
+    """Test that material cards without keywords still work correctly"""
+    mat_card = "m1   92235.70c 1.0 92238.70c 0.5"
+    m = convert_material(mat_card, -1.0)
+    nd = m.get_nuclide_densities()
+    assert 'U235' in nd and nd['U235'].percent == approx(1.0)
+    assert 'U238' in nd and nd['U238'].percent == approx(0.5)